(1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol

C14H12BrF2NO2S — CID 135070765

IUPAC(1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)(F)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrF2NO2S/c15-11-8-6-10(7-9-11)13(19)14(16,17)21(18,20)12-4-2-1-3-5-12/h1-9,13,18-19H/t13-,21+/m0/s1
InChIKeyJQUPJFDLFNKQTH-YEJXKQKISA-N
MW376.22 g/mol
LogP4.18
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol

(1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol (PubChem CID 135070765) has the molecular formula C14H12BrF2NO2S and a molecular weight of 376.22 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol
PubChem CID135070765
Molecular FormulaC14H12BrF2NO2S
Molecular Weight376.22 g/mol
Exact Mass374.97
IUPAC Name(1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol
SMILES[H]N=[S@@](=O)(c1ccccc1)C(F)(F)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrF2NO2S/c15-11-8-6-10(7-9-11)13(19)14(16,17)21(18,20)12-4-2-1-3-5-12/h1-9,13,18-19H/t13-,21+/m0/s1
InChIKeyJQUPJFDLFNKQTH-YEJXKQKISA-N
XLogP4.18
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
(4-Bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 101473311
2,2-Bis(benzenesulfonyl)-1-(4-bromophenyl)-2-fluoroethanol
CID 101783928
(R)-(4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 134949318
(2S)-2-(4-bromophenyl)-1-fluoro-1-(phenylsulfonimidoyl)propan-2-ol
CID 135060999
(E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol
CID 10647858
3-(Benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 122232693
3-(Benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol
CID 122232698
2-(Benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol
CID 19804795
2-(Benzenesulfonyl)-2,2-difluoro-1-(2-fluorophenyl)ethanol
CID 19804799
1-(4-Bromophenyl)-2-[4-(trifluoromethyl)phenyl]sulfinylethanol
CID 58482091
[4-Bromo-3-(trifluoromethylsulfonyl)phenyl]methanol
CID 71285874

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol?
The IUPAC name of (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol (CID 135070765) is (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol?
The canonical SMILES for (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol is [H]N=[S@@](=O)(c1ccccc1)C(F)(F)[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol?
The InChIKey is JQUPJFDLFNKQTH-YEJXKQKISA-N. The full InChI is InChI=1S/C14H12BrF2NO2S/c15-11-8-6-10(7-9-11)13(19)14(16,17)21(18,20)12-4-2-1-3-5-12/h1-9,13,18-19H/t13-,21+/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol?
(1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol has a molecular weight of 376.22 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol is sourced from PubChem (CID 135070765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).