2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol

C14H12ClFO3S — CID 10639033

IUPAC2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol
SMILESO=S(=O)(c1ccccc1)C(F)(Cl)C(O)c1ccccc1
InChIInChI=1S/C14H12ClFO3S/c15-14(16,13(17)11-7-3-1-4-8-11)20(18,19)12-9-5-2-6-10-12/h1-10,13,17H
InChIKeyXIIRXMSXVASPAQ-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.06
Rot. Bonds4

About 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol

2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol (PubChem CID 10639033) has the molecular formula C14H12ClFO3S and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol
PubChem CID10639033
Molecular FormulaC14H12ClFO3S
Molecular Weight314.77 g/mol
Exact Mass314.02
IUPAC Name2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol
SMILESO=S(=O)(c1ccccc1)C(F)(Cl)C(O)c1ccccc1
InChIInChI=1S/C14H12ClFO3S/c15-14(16,13(17)11-7-3-1-4-8-11)20(18,19)12-9-5-2-6-10-12/h1-10,13,17H
InChIKeyXIIRXMSXVASPAQ-UHFFFAOYSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol?
The IUPAC name of 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol (CID 10639033) is 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol?
The canonical SMILES for 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol is O=S(=O)(c1ccccc1)C(F)(Cl)C(O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol?
The InChIKey is XIIRXMSXVASPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFO3S/c15-14(16,13(17)11-7-3-1-4-8-11)20(18,19)12-9-5-2-6-10-12/h1-10,13,17H.
What are the key properties of 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol?
2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol has a molecular weight of 314.77 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol is sourced from PubChem (CID 10639033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).