6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid

C26H34O4S — CID 10297170

IUPAC6-(5-carboxy-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexanoic acid
SMILESCC(CCCCSCCCCC(C)(C1=CC=CC=C1)C(=O)O)(C2=CC=CC=C2)C(=O)O
InChIInChI=1S/C26H34O4S/c1-25(23(27)28,21-13-5-3-6-14-21)17-9-11-19-31-20-12-10-18-26(2,24(29)30)22-15-7-4-8-16-22/h3-8,13-16H,9-12,17-20H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCQMGKZDPSUYHTH-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.10
Rot. Bonds14

About 6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid

6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid (PubChem CID 10297170) has the molecular formula C26H34O4S and a molecular weight of 442.60 g/mol. Its IUPAC name is 6-(5-carboxy-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexanoic acid.

Molecular Properties

Compound Name6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid
PubChem CID10297170
Molecular FormulaC26H34O4S
Molecular Weight442.60 g/mol
Exact Mass442.22
IUPAC Name6-(5-carboxy-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexanoic acid
SMILESCC(CCCCSCCCCC(C)(C1=CC=CC=C1)C(=O)O)(C2=CC=CC=C2)C(=O)O
InChIInChI=1S/C26H34O4S/c1-25(23(27)28,21-13-5-3-6-14-21)17-9-11-19-31-20-12-10-18-26(2,24(29)30)22-15-7-4-8-16-22/h3-8,13-16H,9-12,17-20H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCQMGKZDPSUYHTH-UHFFFAOYSA-N
XLogP6.10
TPSA99.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity506

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 24770514
Pobilukast
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CID 269264
Triphenylacetic acid
CID 68992
2,2-Diphenylbutyric acid
CID 77902
Benzeneacetic acid, alpha-phenyl-alpha-propyl-
CID 96732
2,2-Diphenyl-4-mercapto-butyric acid
CID 52416
1-Phenylcyclohexane-1-carboxylic acid
CID 70817
2,2-Diphenylpropionic acid
CID 79676
2,2-Diphenylpent-4-enoic acid
CID 227256
3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355

Frequently Asked Questions

What is the IUPAC name of 6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid?
The IUPAC name of 6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid (CID 10297170) is 6-(5-carboxy-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexanoic acid.
What is the SMILES notation for 6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid?
The canonical SMILES for 6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid is CC(CCCCSCCCCC(C)(C1=CC=CC=C1)C(=O)O)(C2=CC=CC=C2)C(=O)O.
What is the InChIKey of 6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid?
The InChIKey is CQMGKZDPSUYHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4S/c1-25(23(27)28,21-13-5-3-6-14-21)17-9-11-19-31-20-12-10-18-26(2,24(29)30)22-15-7-4-8-16-22/h3-8,13-16H,9-12,17-20H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid?
6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid has a molecular weight of 442.60 g/mol, XLogP of 6.10, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid is sourced from PubChem (CID 10297170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).