4-hexadecylsulfanylbenzoic acid

C23H38O2S — CID 5073802

IUPAC4-hexadecylsulfanylbenzoic acid
SMILESCCCCCCCCCCCCCCCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25/h16-19H,2-15,20H2,1H3,(H,24,25)
InChIKeyPGEKRBLLRYOEES-UHFFFAOYSA-N
MW378.62 g/mol
LogP7.96
Rot. Bonds17

About 4-hexadecylsulfanylbenzoic acid

4-hexadecylsulfanylbenzoic acid (PubChem CID 5073802) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is 4-hexadecylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-hexadecylsulfanylbenzoic acid
PubChem CID5073802
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC Name4-hexadecylsulfanylbenzoic acid
SMILESCCCCCCCCCCCCCCCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25/h16-19H,2-15,20H2,1H3,(H,24,25)
InChIKeyPGEKRBLLRYOEES-UHFFFAOYSA-N
XLogP7.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.96
H-Bond Donors ≤ 51
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 4-hexadecylsulfanylbenzoic acid?
The IUPAC name of 4-hexadecylsulfanylbenzoic acid (CID 5073802) is 4-hexadecylsulfanylbenzoic acid.
What is the SMILES notation for 4-hexadecylsulfanylbenzoic acid?
The canonical SMILES for 4-hexadecylsulfanylbenzoic acid is CCCCCCCCCCCCCCCCSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-hexadecylsulfanylbenzoic acid?
The InChIKey is PGEKRBLLRYOEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25/h16-19H,2-15,20H2,1H3,(H,24,25).
What are the key properties of 4-hexadecylsulfanylbenzoic acid?
4-hexadecylsulfanylbenzoic acid has a molecular weight of 378.62 g/mol, XLogP of 7.96, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecylsulfanylbenzoic acid is sourced from PubChem (CID 5073802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).