(triphenyl-λ4-sulfanyl) hexanoate

C24H26O2S — CID 66598740

IUPAC(triphenyl-λ4-sulfanyl) hexanoate
SMILESCCCCCC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O2S/c1-2-3-7-20-24(25)26-27(21-14-8-4-9-15-21,22-16-10-5-11-17-22)23-18-12-6-13-19-23/h4-6,8-19H,2-3,7,20H2,1H3
InChIKeyOYLRJLJKOLNLJL-UHFFFAOYSA-N
MW378.54 g/mol
LogP7.01
Rot. Bonds8

About (triphenyl-λ4-sulfanyl) hexanoate

(triphenyl-λ4-sulfanyl) hexanoate (PubChem CID 66598740) has the molecular formula C24H26O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) hexanoate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) hexanoate
PubChem CID66598740
Molecular FormulaC24H26O2S
Molecular Weight378.54 g/mol
Exact Mass378.17
IUPAC Name(triphenyl-λ4-sulfanyl) hexanoate
SMILESCCCCCC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O2S/c1-2-3-7-20-24(25)26-27(21-14-8-4-9-15-21,22-16-10-5-11-17-22)23-18-12-6-13-19-23/h4-6,8-19H,2-3,7,20H2,1H3
InChIKeyOYLRJLJKOLNLJL-UHFFFAOYSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (triphenyl-λ4-sulfanyl) hexanoate?
The IUPAC name of (triphenyl-λ4-sulfanyl) hexanoate (CID 66598740) is (triphenyl-λ4-sulfanyl) hexanoate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) hexanoate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) hexanoate is CCCCCC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) hexanoate?
The InChIKey is OYLRJLJKOLNLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2S/c1-2-3-7-20-24(25)26-27(21-14-8-4-9-15-21,22-16-10-5-11-17-22)23-18-12-6-13-19-23/h4-6,8-19H,2-3,7,20H2,1H3.
What are the key properties of (triphenyl-λ4-sulfanyl) hexanoate?
(triphenyl-λ4-sulfanyl) hexanoate has a molecular weight of 378.54 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) hexanoate is sourced from PubChem (CID 66598740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).