14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid

C20H30Cl2O3S — CID 10047802

IUPAC14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid
SMILESO=C(O)C(Cl)(Cl)CCCCCCCCCCCCS(=O)c1ccccc1
InChIInChI=1S/C20H30Cl2O3S/c21-20(22,19(23)24)16-12-7-5-3-1-2-4-6-8-13-17-26(25)18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2,(H,23,24)
InChIKeyGIGBYWFTWBFMET-UHFFFAOYSA-N
MW421.43 g/mol
LogP6.34
Rot. Bonds15

About 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid

14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid (PubChem CID 10047802) has the molecular formula C20H30Cl2O3S and a molecular weight of 421.43 g/mol. Its IUPAC name is 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid.

Molecular Properties

Compound Name14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid
PubChem CID10047802
Molecular FormulaC20H30Cl2O3S
Molecular Weight421.43 g/mol
Exact Mass420.13
IUPAC Name14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid
SMILESO=C(O)C(Cl)(Cl)CCCCCCCCCCCCS(=O)c1ccccc1
InChIInChI=1S/C20H30Cl2O3S/c21-20(22,19(23)24)16-12-7-5-3-1-2-4-6-8-13-17-26(25)18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2,(H,23,24)
InChIKeyGIGBYWFTWBFMET-UHFFFAOYSA-N
XLogP6.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid?
The IUPAC name of 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid (CID 10047802) is 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid.
What is the SMILES notation for 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid?
The canonical SMILES for 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid is O=C(O)C(Cl)(Cl)CCCCCCCCCCCCS(=O)c1ccccc1.
What is the InChIKey of 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid?
The InChIKey is GIGBYWFTWBFMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Cl2O3S/c21-20(22,19(23)24)16-12-7-5-3-1-2-4-6-8-13-17-26(25)18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2,(H,23,24).
What are the key properties of 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid?
14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid has a molecular weight of 421.43 g/mol, XLogP of 6.34, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid is sourced from PubChem (CID 10047802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).