5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid

C14H10O4S2 — CID 123636368

IUPAC5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2ccc(S)c(C(=O)O)c2)c1
InChIInChI=1S/C14H10O4S2/c15-13(16)8-2-1-3-9(6-8)20-10-4-5-12(19)11(7-10)14(17)18/h1-7,19H,(H,15,16)(H,17,18)
InChIKeySYTKNXKMQXZMIR-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.52
Rot. Bonds4

About 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid

5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid (PubChem CID 123636368) has the molecular formula C14H10O4S2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid
PubChem CID123636368
Molecular FormulaC14H10O4S2
Molecular Weight306.36 g/mol
Exact Mass306.00
IUPAC Name5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2ccc(S)c(C(=O)O)c2)c1
InChIInChI=1S/C14H10O4S2/c15-13(16)8-2-1-3-9(6-8)20-10-4-5-12(19)11(7-10)14(17)18/h1-7,19H,(H,15,16)(H,17,18)
InChIKeySYTKNXKMQXZMIR-UHFFFAOYSA-N
XLogP3.52
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
3-ethanethioylsulfanylbenzoic acid
CID 22103911
3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816
3-(2-fluorophenyl)sulfanylbenzoic acid
CID 102823756
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid
CID 22351973
3-(2-formylphenyl)sulfanylbenzoic acid
CID 15132124
3-isocyanobenzoic acid
CID 20667055
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid?
The IUPAC name of 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid (CID 123636368) is 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid.
What is the SMILES notation for 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid?
The canonical SMILES for 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid is O=C(O)c1cccc(Sc2ccc(S)c(C(=O)O)c2)c1.
What is the InChIKey of 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid?
The InChIKey is SYTKNXKMQXZMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S2/c15-13(16)8-2-1-3-9(6-8)20-10-4-5-12(19)11(7-10)14(17)18/h1-7,19H,(H,15,16)(H,17,18).
What are the key properties of 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid?
5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid has a molecular weight of 306.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid is sourced from PubChem (CID 123636368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).