4-(2-carboxy-5-sulfanylpentyl)phthalic acid

C14H16O6S — CID 23534146

IUPAC4-(2-carboxy-5-sulfanylpentyl)phthalic acid
SMILESO=C(O)c1ccc(CC(CCCS)C(=O)O)cc1C(=O)O
InChIInChI=1S/C14H16O6S/c15-12(16)9(2-1-5-21)6-8-3-4-10(13(17)18)11(7-8)14(19)20/h3-4,7,9,21H,1-2,5-6H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyZFIZJQZGRRPBJG-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.04
Rot. Bonds8

About 4-(2-carboxy-5-sulfanylpentyl)phthalic acid

4-(2-carboxy-5-sulfanylpentyl)phthalic acid (PubChem CID 23534146) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-(2-carboxy-5-sulfanylpentyl)phthalic acid.

Molecular Properties

Compound Name4-(2-carboxy-5-sulfanylpentyl)phthalic acid
PubChem CID23534146
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name4-(2-carboxy-5-sulfanylpentyl)phthalic acid
SMILESO=C(O)c1ccc(CC(CCCS)C(=O)O)cc1C(=O)O
InChIInChI=1S/C14H16O6S/c15-12(16)9(2-1-5-21)6-8-3-4-10(13(17)18)11(7-8)14(19)20/h3-4,7,9,21H,1-2,5-6H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyZFIZJQZGRRPBJG-UHFFFAOYSA-N
XLogP2.04
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid
CID 21133307
4-(2,3-diphenylpropyl)phthalic acid
CID 174539702
4-(2-ethyl-5-hydroxyhexyl)phthalic acid
CID 172846740
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
4-(aminomethyl)phthalic acid;hydrochloride
CID 138040223
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid
CID 137376047
5-amino-2-[(3-hydroxyphenyl)methyl]pentanoic acid
CID 104681339
5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
CID 104681094
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxy-5-sulfanylpentyl)phthalic acid?
The IUPAC name of 4-(2-carboxy-5-sulfanylpentyl)phthalic acid (CID 23534146) is 4-(2-carboxy-5-sulfanylpentyl)phthalic acid.
What is the SMILES notation for 4-(2-carboxy-5-sulfanylpentyl)phthalic acid?
The canonical SMILES for 4-(2-carboxy-5-sulfanylpentyl)phthalic acid is O=C(O)c1ccc(CC(CCCS)C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(2-carboxy-5-sulfanylpentyl)phthalic acid?
The InChIKey is ZFIZJQZGRRPBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6S/c15-12(16)9(2-1-5-21)6-8-3-4-10(13(17)18)11(7-8)14(19)20/h3-4,7,9,21H,1-2,5-6H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-(2-carboxy-5-sulfanylpentyl)phthalic acid?
4-(2-carboxy-5-sulfanylpentyl)phthalic acid has a molecular weight of 312.34 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxy-5-sulfanylpentyl)phthalic acid is sourced from PubChem (CID 23534146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).