2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol

C15H14F2O3S — CID 14291991

IUPAC2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)C(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14F2O3S/c1-11-7-9-12(10-8-11)14(18)15(16,17)21(19,20)13-5-3-2-4-6-13/h2-10,14,18H,1H3
InChIKeyIHTFBEVNQANDRR-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.10
Rot. Bonds4

About 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol

2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol (PubChem CID 14291991) has the molecular formula C15H14F2O3S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol
PubChem CID14291991
Molecular FormulaC15H14F2O3S
Molecular Weight312.34 g/mol
Exact Mass312.06
IUPAC Name2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)C(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14F2O3S/c1-11-7-9-12(10-8-11)14(18)15(16,17)21(19,20)13-5-3-2-4-6-13/h2-10,14,18H,1H3
InChIKeyIHTFBEVNQANDRR-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol?
The IUPAC name of 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol (CID 14291991) is 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol?
The canonical SMILES for 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol is Cc1ccc(C(O)C(F)(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol?
The InChIKey is IHTFBEVNQANDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O3S/c1-11-7-9-12(10-8-11)14(18)15(16,17)21(19,20)13-5-3-2-4-6-13/h2-10,14,18H,1H3.
What are the key properties of 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol?
2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol has a molecular weight of 312.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2,2-difluoro-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 14291991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).