3-benzoyl-4-hydroxybenzenesulfonyl chloride

C13H9ClO4S — CID 175061802

IUPAC3-benzoyl-4-hydroxybenzenesulfonyl chloride
SMILESO=C(c1ccccc1)c1cc(S(=O)(=O)Cl)ccc1O
InChIInChI=1S/C13H9ClO4S/c14-19(17,18)10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
InChIKeyHMZPNSBAEWVDTK-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.55
Rot. Bonds3

About 3-benzoyl-4-hydroxybenzenesulfonyl chloride

3-benzoyl-4-hydroxybenzenesulfonyl chloride (PubChem CID 175061802) has the molecular formula C13H9ClO4S and a molecular weight of 296.73 g/mol. Its IUPAC name is 3-benzoyl-4-hydroxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-benzoyl-4-hydroxybenzenesulfonyl chloride
PubChem CID175061802
Molecular FormulaC13H9ClO4S
Molecular Weight296.73 g/mol
Exact Mass295.99
IUPAC Name3-benzoyl-4-hydroxybenzenesulfonyl chloride
SMILESO=C(c1ccccc1)c1cc(S(=O)(=O)Cl)ccc1O
InChIInChI=1S/C13H9ClO4S/c14-19(17,18)10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
InChIKeyHMZPNSBAEWVDTK-UHFFFAOYSA-N
XLogP2.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-phenylmethanone
CID 15262738
(5-tert-butyl-2-hydroxyphenyl)-phenylmethanone
CID 517837
(5-ethyl-2-hydroxyphenyl)-phenylmethanone
CID 13149653
2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998
3-hydroxy-4-(2-hydroxyphenyl)benzenesulfonyl chloride
CID 115059723
4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone
CID 19894441
2-benzoyl-5-chlorobenzenesulfonyl chloride
CID 154105826
2-benzoyl-4-chlorobenzenesulfonyl chloride
CID 2756600
(4-hydroxy-3-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-phenylmethanone
CID 70476179
3-chlorosulfonylbenzoic acid;hydrochloride
CID 87060062

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-hydroxybenzenesulfonyl chloride?
The IUPAC name of 3-benzoyl-4-hydroxybenzenesulfonyl chloride (CID 175061802) is 3-benzoyl-4-hydroxybenzenesulfonyl chloride.
What is the SMILES notation for 3-benzoyl-4-hydroxybenzenesulfonyl chloride?
The canonical SMILES for 3-benzoyl-4-hydroxybenzenesulfonyl chloride is O=C(c1ccccc1)c1cc(S(=O)(=O)Cl)ccc1O.
What is the InChIKey of 3-benzoyl-4-hydroxybenzenesulfonyl chloride?
The InChIKey is HMZPNSBAEWVDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4S/c14-19(17,18)10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H.
What are the key properties of 3-benzoyl-4-hydroxybenzenesulfonyl chloride?
3-benzoyl-4-hydroxybenzenesulfonyl chloride has a molecular weight of 296.73 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-hydroxybenzenesulfonyl chloride is sourced from PubChem (CID 175061802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).