4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid

C15H20O5S — CID 22141965

IUPAC4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid
SMILESO=C(O)CC(O)CCCCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20O5S/c16-12(10-14(17)18)4-2-1-3-9-21-13-7-5-11(6-8-13)15(19)20/h5-8,12,16H,1-4,9-10H2,(H,17,18)(H,19,20)
InChIKeyOYFQEIYUZDICBF-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.87
Rot. Bonds10

About 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid

4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid (PubChem CID 22141965) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid
PubChem CID22141965
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid
SMILESO=C(O)CC(O)CCCCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20O5S/c16-12(10-14(17)18)4-2-1-3-9-21-13-7-5-11(6-8-13)15(19)20/h5-8,12,16H,1-4,9-10H2,(H,17,18)(H,19,20)
InChIKeyOYFQEIYUZDICBF-UHFFFAOYSA-N
XLogP2.87
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101056117
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
CID 174768545
2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
CID 139705844
3-hydroxyheptadecanedioic acid
CID 23052244
3-hydroxydodecanedioic acid
CID 16663321
acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid
CID 158116103
4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid
CID 101037016
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439

Frequently Asked Questions

What is the IUPAC name of 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid?
The IUPAC name of 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid (CID 22141965) is 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid is O=C(O)CC(O)CCCCCSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid?
The InChIKey is OYFQEIYUZDICBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c16-12(10-14(17)18)4-2-1-3-9-21-13-7-5-11(6-8-13)15(19)20/h5-8,12,16H,1-4,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid?
4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid is sourced from PubChem (CID 22141965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).