2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol

C16H14BrF3O2S — CID 166447698

IUPAC2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2cccc(Br)c2)C(F)(F)F)cc1
InChIInChI=1S/C16H14BrF3O2S/c1-11-5-7-14(8-6-11)23(22)10-15(21,16(18,19)20)12-3-2-4-13(17)9-12/h2-9,21H,10H2,1H3
InChIKeyVEYUVOSGHBKEPC-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.32
Rot. Bonds4

About 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol

2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol (PubChem CID 166447698) has the molecular formula C16H14BrF3O2S and a molecular weight of 407.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol.

Molecular Properties

Compound Name2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
PubChem CID166447698
Molecular FormulaC16H14BrF3O2S
Molecular Weight407.25 g/mol
Exact Mass405.98
IUPAC Name2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2cccc(Br)c2)C(F)(F)F)cc1
InChIInChI=1S/C16H14BrF3O2S/c1-11-5-7-14(8-6-11)23(22)10-15(21,16(18,19)20)12-3-2-4-13(17)9-12/h2-9,21H,10H2,1H3
InChIKeyVEYUVOSGHBKEPC-UHFFFAOYSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
1-[(4-Bromophenyl)sulfonyl]-2-phenyl-2-propanol
CID 3696027
2-(4-Bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol
CID 2726002
1,1,1,3,3,3-Hexafluoro-2-[2-(4-methylphenyl)sulfinylphenyl]propan-2-ol
CID 337228
1,1,1-Trifluoro-3-(4-methylphenyl)sulfinyl-2-phenylpropan-2-ol
CID 14711961
2-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 134849149
(E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 135060779
(2S)-2-(4-bromophenyl)-1-fluoro-1-(phenylsulfonimidoyl)propan-2-ol
CID 135060999
1,1,1-Trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 166447697
1,1,1-Trifluoro-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 166447699
1,1,1-Trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 166447700

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol?
The IUPAC name of 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol (CID 166447698) is 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol.
What is the SMILES notation for 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol?
The canonical SMILES for 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol is Cc1ccc(S(=O)CC(O)(c2cccc(Br)c2)C(F)(F)F)cc1.
What is the InChIKey of 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol?
The InChIKey is VEYUVOSGHBKEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O2S/c1-11-5-7-14(8-6-11)23(22)10-15(21,16(18,19)20)12-3-2-4-13(17)9-12/h2-9,21H,10H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol?
2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol has a molecular weight of 407.25 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol is sourced from PubChem (CID 166447698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).