[3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate

C16H14ClF3O3S — CID 10199692

IUPAC[3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)(CCCC(F)(F)F)Oc1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H14ClF3O3S/c17-14-6-1-4-12(10-14)13-5-2-7-15(11-13)23-24(21,22)9-3-8-16(18,19)20/h1-2,4-7,10-11H,3,8-9H2
InChIKeyURKZJHAEGOSWMS-UHFFFAOYSA-N
MW378.80 g/mol
LogP5.06
Rot. Bonds6

About [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate

[3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 10199692) has the molecular formula C16H14ClF3O3S and a molecular weight of 378.80 g/mol. Its IUPAC name is [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
PubChem CID10199692
Molecular FormulaC16H14ClF3O3S
Molecular Weight378.80 g/mol
Exact Mass378.03
IUPAC Name[3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)(CCCC(F)(F)F)Oc1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H14ClF3O3S/c17-14-6-1-4-12(10-14)13-5-2-7-15(11-13)23-24(21,22)9-3-8-16(18,19)20/h1-2,4-7,10-11H,3,8-9H2
InChIKeyURKZJHAEGOSWMS-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.80
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (CID 10199692) is [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is O=S(=O)(CCCC(F)(F)F)Oc1cccc(-c2cccc(Cl)c2)c1.
What is the InChIKey of [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is URKZJHAEGOSWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3O3S/c17-14-6-1-4-12(10-14)13-5-2-7-15(11-13)23-24(21,22)9-3-8-16(18,19)20/h1-2,4-7,10-11H,3,8-9H2.
What are the key properties of [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
[3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 378.80 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 10199692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).