1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol

C17H14F6O2S — CID 166447700

IUPAC1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6O2S/c1-11-5-7-14(8-6-11)26(25)10-15(24,17(21,22)23)12-3-2-4-13(9-12)16(18,19)20/h2-9,24H,10H2,1H3
InChIKeyICECWDBCYHCQPD-UHFFFAOYSA-N
MW396.35 g/mol
LogP4.57
Rot. Bonds4

About 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol

1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 166447700) has the molecular formula C17H14F6O2S and a molecular weight of 396.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID166447700
Molecular FormulaC17H14F6O2S
Molecular Weight396.35 g/mol
Exact Mass396.06
IUPAC Name1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol
SMILESCc1ccc(S(=O)CC(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6O2S/c1-11-5-7-14(8-6-11)26(25)10-15(24,17(21,22)23)12-3-2-4-13(9-12)16(18,19)20/h2-9,24H,10H2,1H3
InChIKeyICECWDBCYHCQPD-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-2-(4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)benzonitrile
CID 52941278
Rac-2-(4-(2-cyclopropylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52943645
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
Rac-2-(4-(2-tert-butylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52946104
Rac-1,1,1-trifluoro-2-(4-(2-(trifluoromethyl)phenylsulfonyl)phenyl)propan-2-ol
CID 52949732
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
Rac-1,1,1-trifluoro-2-(4-(2-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52941220
Rac-1,1,1-trifluoro-2-(4-(4-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52942397

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol (CID 166447700) is 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol is Cc1ccc(S(=O)CC(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is ICECWDBCYHCQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O2S/c1-11-5-7-14(8-6-11)26(25)10-15(24,17(21,22)23)12-3-2-4-13(9-12)16(18,19)20/h2-9,24H,10H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 396.35 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-2-[3-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 166447700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).