2-(4-chloro-3-sulfobenzoyl)benzoic acid

C14H9ClO6S — CID 12850057

IUPAC2-(4-chloro-3-sulfobenzoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Cl)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H9ClO6S/c15-11-6-5-8(7-12(11)22(19,20)21)13(16)9-3-1-2-4-10(9)14(17)18/h1-7H,(H,17,18)(H,19,20,21)
InChIKeyRJYDOLIJCOTRRK-UHFFFAOYSA-N
MW340.74 g/mol
LogP2.52
Rot. Bonds4

About 2-(4-chloro-3-sulfobenzoyl)benzoic acid

2-(4-chloro-3-sulfobenzoyl)benzoic acid (PubChem CID 12850057) has the molecular formula C14H9ClO6S and a molecular weight of 340.74 g/mol. Its IUPAC name is 2-(4-chloro-3-sulfobenzoyl)benzoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-sulfobenzoyl)benzoic acid
PubChem CID12850057
Molecular FormulaC14H9ClO6S
Molecular Weight340.74 g/mol
Exact Mass339.98
IUPAC Name2-(4-chloro-3-sulfobenzoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Cl)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H9ClO6S/c15-11-6-5-8(7-12(11)22(19,20)21)13(16)9-3-1-2-4-10(9)14(17)18/h1-7H,(H,17,18)(H,19,20,21)
InChIKeyRJYDOLIJCOTRRK-UHFFFAOYSA-N
XLogP2.52
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorobenzoyl)benzoic acid
CID 793356
2-(4-chloro-3-sulfamoylbenzoyl)benzamide
CID 12850058
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid
CID 59081839
lithium;2-sulfobenzoic acid;chloride
CID 87872456
3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid
CID 89107611
benzenesulfonic acid;phthalic acid
CID 175224750
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
benzoic acid;2-sulfobenzoic acid
CID 88764691
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-sulfobenzoyl)benzoic acid?
The IUPAC name of 2-(4-chloro-3-sulfobenzoyl)benzoic acid (CID 12850057) is 2-(4-chloro-3-sulfobenzoyl)benzoic acid.
What is the SMILES notation for 2-(4-chloro-3-sulfobenzoyl)benzoic acid?
The canonical SMILES for 2-(4-chloro-3-sulfobenzoyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc(Cl)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-(4-chloro-3-sulfobenzoyl)benzoic acid?
The InChIKey is RJYDOLIJCOTRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO6S/c15-11-6-5-8(7-12(11)22(19,20)21)13(16)9-3-1-2-4-10(9)14(17)18/h1-7H,(H,17,18)(H,19,20,21).
What are the key properties of 2-(4-chloro-3-sulfobenzoyl)benzoic acid?
2-(4-chloro-3-sulfobenzoyl)benzoic acid has a molecular weight of 340.74 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-sulfobenzoyl)benzoic acid is sourced from PubChem (CID 12850057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).