4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid

C15H11ClO6S — CID 9115345

IUPAC4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C15H11ClO6S/c1-9(17)10-2-5-12(6-3-10)23(20,21)22-14-7-4-11(15(18)19)8-13(14)16/h2-8H,1H3,(H,18,19)
InChIKeyRSXYBUCOBTXRQE-UHFFFAOYSA-N
MW354.77 g/mol
LogP3.01
Rot. Bonds5

About 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid

4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid (PubChem CID 9115345) has the molecular formula C15H11ClO6S and a molecular weight of 354.77 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid
PubChem CID9115345
Molecular FormulaC15H11ClO6S
Molecular Weight354.77 g/mol
Exact Mass354.00
IUPAC Name4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C15H11ClO6S/c1-9(17)10-2-5-12(6-3-10)23(20,21)22-14-7-4-11(15(18)19)8-13(14)16/h2-8H,1H3,(H,18,19)
InChIKeyRSXYBUCOBTXRQE-UHFFFAOYSA-N
XLogP3.01
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
CID 26531645
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
CID 26947950
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate
CID 26531625
amino 4-acetylbenzenesulfonate
CID 174903574
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid?
The IUPAC name of 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid (CID 9115345) is 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid.
What is the SMILES notation for 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid?
The canonical SMILES for 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid is CC(=O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2Cl)cc1.
What is the InChIKey of 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid?
The InChIKey is RSXYBUCOBTXRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO6S/c1-9(17)10-2-5-12(6-3-10)23(20,21)22-14-7-4-11(15(18)19)8-13(14)16/h2-8H,1H3,(H,18,19).
What are the key properties of 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid?
4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid has a molecular weight of 354.77 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid is sourced from PubChem (CID 9115345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).