Benzoic acid, 4-(phenylsulfonyl)-

C13H10O4S — CID 79322

IUPAC4-(benzenesulfonyl)benzoic acid
SMILESC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChIInChI=1S/C13H10O4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H,(H,14,15)
InChIKeyPKXDNBNSQBZKFO-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.00
Rot. Bonds3

About Benzoic acid, 4-(phenylsulfonyl)-

Benzoic acid, 4-(phenylsulfonyl)- (PubChem CID 79322) has the molecular formula C13H10O4S and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-(benzenesulfonyl)benzoic acid.

Molecular Properties

Compound NameBenzoic acid, 4-(phenylsulfonyl)-
PubChem CID79322
Molecular FormulaC13H10O4S
Molecular Weight262.28 g/mol
Exact Mass262.03
IUPAC Name4-(benzenesulfonyl)benzoic acid
SMILESC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChIInChI=1S/C13H10O4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H,(H,14,15)
InChIKeyPKXDNBNSQBZKFO-UHFFFAOYSA-N
XLogP2.00
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity382

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Halazone
CID 3552
Carzenide
CID 8739
Dithiodibenzoic acid
CID 8409
(o-Carboxyphenylthio)acetic acid
CID 8660
2-(Methylthio)benzoic acid
CID 19498
4-Sulfobenzoic acid
CID 69469
2-Sulfobenzoic acid
CID 12438
4-(Methylthio)benzoic acid
CID 83230
3-(Methylthio)benzoic Acid
CID 220329
9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide
CID 40118
Benzoic acid, 3-(chlorosulfonyl)-
CID 77641
4-(Dimethylsulfamoyl)benzoic acid
CID 14572

Frequently Asked Questions

What is the IUPAC name of Benzoic acid, 4-(phenylsulfonyl)-?
The IUPAC name of Benzoic acid, 4-(phenylsulfonyl)- (CID 79322) is 4-(benzenesulfonyl)benzoic acid.
What is the SMILES notation for Benzoic acid, 4-(phenylsulfonyl)-?
The canonical SMILES for Benzoic acid, 4-(phenylsulfonyl)- is C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O.
What is the InChIKey of Benzoic acid, 4-(phenylsulfonyl)-?
The InChIKey is PKXDNBNSQBZKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H,(H,14,15).
What are the key properties of Benzoic acid, 4-(phenylsulfonyl)-?
Benzoic acid, 4-(phenylsulfonyl)- has a molecular weight of 262.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Benzoic acid, 4-(phenylsulfonyl)- is sourced from PubChem (CID 79322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).