3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid

C30H30O8S — CID 14739826

IUPAC3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIInChI=1S/C30H30O8S/c1-39(36,37)26-14-10-21(11-15-26)7-4-2-3-5-18-38-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+
InChIKeyWIQCCZJUMPFOPX-QPJJXVBHSA-N
MW550.63 g/mol
LogP5.30
Rot. Bonds14

About 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid

3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid (PubChem CID 14739826) has the molecular formula C30H30O8S and a molecular weight of 550.63 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid
PubChem CID14739826
Molecular FormulaC30H30O8S
Molecular Weight550.63 g/mol
Exact Mass550.17
IUPAC Name3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIInChI=1S/C30H30O8S/c1-39(36,37)26-14-10-21(11-15-26)7-4-2-3-5-18-38-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+
InChIKeyWIQCCZJUMPFOPX-QPJJXVBHSA-N
XLogP5.30
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid (CID 14739826) is 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid is CS(=O)(=O)c1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid?
The InChIKey is WIQCCZJUMPFOPX-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H30O8S/c1-39(36,37)26-14-10-21(11-15-26)7-4-2-3-5-18-38-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+.
What are the key properties of 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid?
3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid has a molecular weight of 550.63 g/mol, XLogP of 5.30, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfonylphenyl)hex-5-enoxy]benzoyl]benzoic acid is sourced from PubChem (CID 14739826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).