2-tetradecylsulfanylbenzoic acid

C21H34O2S — CID 91970405

IUPAC2-tetradecylsulfanylbenzoic acid
SMILESCCCCCCCCCCCCCCSc1ccccc1C(=O)O
InChIInChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)
InChIKeyWXZAVURXPFSZJQ-UHFFFAOYSA-N
MW350.57 g/mol
LogP7.18
Rot. Bonds15

About 2-tetradecylsulfanylbenzoic acid

2-tetradecylsulfanylbenzoic acid (PubChem CID 91970405) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is 2-tetradecylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-tetradecylsulfanylbenzoic acid
PubChem CID91970405
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC Name2-tetradecylsulfanylbenzoic acid
SMILESCCCCCCCCCCCCCCSc1ccccc1C(=O)O
InChIInChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)
InChIKeyWXZAVURXPFSZJQ-UHFFFAOYSA-N
XLogP7.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 57.18
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 2-tetradecylsulfanylbenzoic acid?
The IUPAC name of 2-tetradecylsulfanylbenzoic acid (CID 91970405) is 2-tetradecylsulfanylbenzoic acid.
What is the SMILES notation for 2-tetradecylsulfanylbenzoic acid?
The canonical SMILES for 2-tetradecylsulfanylbenzoic acid is CCCCCCCCCCCCCCSc1ccccc1C(=O)O.
What is the InChIKey of 2-tetradecylsulfanylbenzoic acid?
The InChIKey is WXZAVURXPFSZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23).
What are the key properties of 2-tetradecylsulfanylbenzoic acid?
2-tetradecylsulfanylbenzoic acid has a molecular weight of 350.57 g/mol, XLogP of 7.18, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecylsulfanylbenzoic acid is sourced from PubChem (CID 91970405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).