2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol

C14H11BrF2O3S — CID 19804795

IUPAC2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrF2O3S/c15-11-8-6-10(7-9-11)13(18)14(16,17)21(19,20)12-4-2-1-3-5-12/h1-9,13,18H
InChIKeyAMCRVGZRVPLKBO-UHFFFAOYSA-N
MW377.21 g/mol
LogP3.55
Rot. Bonds4

About 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol

2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol (PubChem CID 19804795) has the molecular formula C14H11BrF2O3S and a molecular weight of 377.21 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol
PubChem CID19804795
Molecular FormulaC14H11BrF2O3S
Molecular Weight377.21 g/mol
Exact Mass375.96
IUPAC Name2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrF2O3S/c15-11-8-6-10(7-9-11)13(18)14(16,17)21(19,20)12-4-2-1-3-5-12/h1-9,13,18H
InChIKeyAMCRVGZRVPLKBO-UHFFFAOYSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol (CID 19804795) is 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol is O=S(=O)(c1ccccc1)C(F)(F)C(O)c1ccc(Br)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol?
The InChIKey is AMCRVGZRVPLKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2O3S/c15-11-8-6-10(7-9-11)13(18)14(16,17)21(19,20)12-4-2-1-3-5-12/h1-9,13,18H.
What are the key properties of 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol?
2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol has a molecular weight of 377.21 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol is sourced from PubChem (CID 19804795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).