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Laboratory Chemicals
Benzoic acid, 5-(fluorosulfonyl)-2-hydroxy-, methyl ester
CAS:
400-89-5
MW:
234.2
MF:
C8H7FO5S
 
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Names and ldentifier
Properties
Computational chemical data
Realated Product Infomation
1. Names and Identifiers
1.1 Name
Benzoic acid, 5-(fluorosulfonyl)-2-hydroxy-, methyl ester
1.2 Synonyms
Methyl 5-(fluorosulfonyl)-2-hydroxybenzoate;
1.3 CAS No.
400-89-5
1.4 CID
122236139
1.5 Molecular Formula
C8H7FO5S
1.6 Inchi
InChI=1S/C8H7FO5S/c1-14-8(11)6-4-5(15(9,12)13)2-3-7(6)10/h2-4,10H,1H3
1.7 InChkey
AZJGDYOQCBVOGQ-UHFFFAOYSA-N
1.8 Canonical Smiles
COC(=O)C1=C(C=CC(=C1)S(=O)(=O)F)O
1.9 Isomers Smiles
COC(=O)C1=C(C=CC(=C1)S(=O)(=O)F)O
2. Properties
2.1 pKa
6.51±0.18(Predicted)
3. Computed Properties
Molecular Weight:
234.2g/mol
Molecular Formula:
C
8
H
7
FO
5
S
Compound Is Canonicalized:
True
XLogP3-AA:
233.99982266
Monoisotopic Mass:
233.99982266
Complexity:
333
Rotatable Bond Count:
3
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
6
Topological Polar Surface Area:
89
Heavy Atom Count::
15
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Isotope Atom Count:
0
Covalently-Bonded Unit Count:
1
CACTVS Substructure Key Fingerprint:
AAADcYBwOQBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQACAQADASA2AIyD4AABgKIAiDSCHBCAAAkIAAIiBkGCMgIJzaCNRqAcUAl4BEIuYeIyCCOAIAAgAAIAAABAAEAABAAAAAAAAAAAA==
4. Toltal 1 Suppliers
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Baoji Guokang Healthchem co.,ltd
1YR
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Update Time:
2024/11/15
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5. Realated Product Infomation
4-(FLUOROSULFONYL)BENZOIC ACID
cas:455-26-5
Benzoic acid,3-(fluorosulfonyl)-4-methyl-
cas:21322-93-0
2-CHLORO-5-(FLUOROSULFONYL)BENZOIC ACID
cas:21346-66-7
4-Fluoro-3-(fluorosulfonyl)benzoic acid
cas:1934460-95-3
4-FLUOROSULFONYL-1-HYDROXY-2-NAPHTHOIC ACID
cas:839-78-1
2-(Fluorosulfonyl)difluoroacetic acid
cas:1717-59-5
1. Names and Identifiers
1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2. Properties
2.1 pKa
3.
Computational chemical data
4.
Toltal 1 Suppliers
5.
Realated Product Infomation
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