7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid

C28H38O5S — CID 18752548

IUPAC7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
SMILESCC(CCCCS(=O)CCCCC(C)(CC(=O)O)c1ccccc1)(CC(=O)O)c1ccccc1
InChIInChI=1S/C28H38O5S/c1-27(21-25(29)30,23-13-5-3-6-14-23)17-9-11-19-34(33)20-12-10-18-28(2,22-26(31)32)24-15-7-4-8-16-24/h3-8,13-16H,9-12,17-22H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNYLYZGISKJYBHG-UHFFFAOYSA-N
MW486.67 g/mol
LogP5.94
Rot. Bonds16

About 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid

7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid (PubChem CID 18752548) has the molecular formula C28H38O5S and a molecular weight of 486.67 g/mol. Its IUPAC name is 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid.

Molecular Properties

Compound Name7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
PubChem CID18752548
Molecular FormulaC28H38O5S
Molecular Weight486.67 g/mol
Exact Mass486.24
IUPAC Name7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
SMILESCC(CCCCS(=O)CCCCC(C)(CC(=O)O)c1ccccc1)(CC(=O)O)c1ccccc1
InChIInChI=1S/C28H38O5S/c1-27(21-25(29)30,23-13-5-3-6-14-23)17-9-11-19-34(33)20-12-10-18-28(2,22-26(31)32)24-15-7-4-8-16-24/h3-8,13-16H,9-12,17-22H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNYLYZGISKJYBHG-UHFFFAOYSA-N
XLogP5.94
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol
CID 160623973
3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
CID 143048145
3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
CID 143079797
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
5-methyl-5,7-diphenylheptanoic acid
CID 148740605
3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095
3,6,6-trimethyl-1,3-diphenylheptan-1-one
CID 102429461
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid
CID 87985484

Frequently Asked Questions

What is the IUPAC name of 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid?
The IUPAC name of 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid (CID 18752548) is 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid.
What is the SMILES notation for 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid?
The canonical SMILES for 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid is CC(CCCCS(=O)CCCCC(C)(CC(=O)O)c1ccccc1)(CC(=O)O)c1ccccc1.
What is the InChIKey of 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid?
The InChIKey is NYLYZGISKJYBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5S/c1-27(21-25(29)30,23-13-5-3-6-14-23)17-9-11-19-34(33)20-12-10-18-28(2,22-26(31)32)24-15-7-4-8-16-24/h3-8,13-16H,9-12,17-22H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid?
7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid has a molecular weight of 486.67 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid is sourced from PubChem (CID 18752548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).