3-(2-formylphenyl)sulfanylbenzoic acid

C14H10O3S — CID 15132124

IUPAC3-(2-formylphenyl)sulfanylbenzoic acid
SMILESO=Cc1ccccc1Sc1cccc(C(=O)O)c1
InChIInChI=1S/C14H10O3S/c15-9-11-4-1-2-7-13(11)18-12-6-3-5-10(8-12)14(16)17/h1-9H,(H,16,17)
InChIKeyZEZTWFDNDISNDR-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.35
Rot. Bonds4

About 3-(2-formylphenyl)sulfanylbenzoic acid

3-(2-formylphenyl)sulfanylbenzoic acid (PubChem CID 15132124) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-(2-formylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(2-formylphenyl)sulfanylbenzoic acid
PubChem CID15132124
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name3-(2-formylphenyl)sulfanylbenzoic acid
SMILESO=Cc1ccccc1Sc1cccc(C(=O)O)c1
InChIInChI=1S/C14H10O3S/c15-9-11-4-1-2-7-13(11)18-12-6-3-5-10(8-12)14(16)17/h1-9H,(H,16,17)
InChIKeyZEZTWFDNDISNDR-UHFFFAOYSA-N
XLogP3.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816
3-(2-fluorophenyl)sulfanylbenzoic acid
CID 102823756
3-[(2-methylphenyl)disulfanyl]benzoic acid
CID 170023229
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701
4-methyl-2-phenylsulfanylbenzaldehyde
CID 86250344
3-ethanethioylsulfanylbenzoic acid
CID 22103911
5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid
CID 123636368
benzene-1,3-dicarboxylic acid;tetraphenylphosphanium
CID 146567535
3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid
CID 81053887
zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid
CID 22351973
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364

Frequently Asked Questions

What is the IUPAC name of 3-(2-formylphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-(2-formylphenyl)sulfanylbenzoic acid (CID 15132124) is 3-(2-formylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(2-formylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-(2-formylphenyl)sulfanylbenzoic acid is O=Cc1ccccc1Sc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-formylphenyl)sulfanylbenzoic acid?
The InChIKey is ZEZTWFDNDISNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c15-9-11-4-1-2-7-13(11)18-12-6-3-5-10(8-12)14(16)17/h1-9H,(H,16,17).
What are the key properties of 3-(2-formylphenyl)sulfanylbenzoic acid?
3-(2-formylphenyl)sulfanylbenzoic acid has a molecular weight of 258.30 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 15132124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).