3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid

C27H26O8S — CID 15115489

IUPAC3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid
SMILESO=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1OCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26O8S/c28-25(29)14-12-19-17-21(26(30)20-7-6-8-22(18-20)27(31)32)11-13-24(19)35-15-4-5-16-36(33,34)23-9-2-1-3-10-23/h1-3,6-11,13,17-18H,4-5,12,14-16H2,(H,28,29)(H,31,32)
InChIKeyVLFJXXAIDHNPKV-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.27
Rot. Bonds13

About 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid

3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid (PubChem CID 15115489) has the molecular formula C27H26O8S and a molecular weight of 510.56 g/mol. Its IUPAC name is 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid
PubChem CID15115489
Molecular FormulaC27H26O8S
Molecular Weight510.56 g/mol
Exact Mass510.13
IUPAC Name3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid
SMILESO=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1OCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26O8S/c28-25(29)14-12-19-17-21(26(30)20-7-6-8-22(18-20)27(31)32)11-13-24(19)35-15-4-5-16-36(33,34)23-9-2-1-3-10-23/h1-3,6-11,13,17-18H,4-5,12,14-16H2,(H,28,29)(H,31,32)
InChIKeyVLFJXXAIDHNPKV-UHFFFAOYSA-N
XLogP4.27
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.27
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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Related Compounds

3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid
CID 19745175
3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid
CID 14739656
3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid
CID 14739825
3-(4-benzoylphenyl)sulfonylpropanoic acid
CID 18533027
7-(benzenesulfonyl)heptanoic acid
CID 70396928
3-(5-benzoyl-2-hydroxyphenyl)propanoic acid
CID 14089152
3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54239591
3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19745155
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
3-heptylsulfonylbenzoic acid
CID 43322983
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
3-butylsulfonylbenzoic acid
CID 43140519

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid?
The IUPAC name of 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid (CID 15115489) is 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid?
The canonical SMILES for 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid is O=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1OCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid?
The InChIKey is VLFJXXAIDHNPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O8S/c28-25(29)14-12-19-17-21(26(30)20-7-6-8-22(18-20)27(31)32)11-13-24(19)35-15-4-5-16-36(33,34)23-9-2-1-3-10-23/h1-3,6-11,13,17-18H,4-5,12,14-16H2,(H,28,29)(H,31,32).
What are the key properties of 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid?
3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid has a molecular weight of 510.56 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid is sourced from PubChem (CID 15115489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).