2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

C19H21F3O3S — CID 52946104

IUPAC2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H21F3O3S/c1-17(2,3)15-7-5-6-8-16(15)26(24,25)14-11-9-13(10-12-14)18(4,23)19(20,21)22/h5-12,23H,1-4H3
InChIKeyZWFKXKNYCHBVNE-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.59
Rot. Bonds3

About 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 52946104) has the molecular formula C19H21F3O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID52946104
Molecular FormulaC19H21F3O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H21F3O3S/c1-17(2,3)15-7-5-6-8-16(15)26(24,25)14-11-9-13(10-12-14)18(4,23)19(20,21)22/h5-12,23H,1-4H3
InChIKeyZWFKXKNYCHBVNE-UHFFFAOYSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
2-[4-(2-Chlorobenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941171
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-1,1,1-trifluoro-2-(4-(2-(trifluoromethyl)phenylsulfonyl)phenyl)propan-2-ol
CID 52949732
US9771320, Example 10
CID 118212056

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (CID 52946104) is 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is CC(C)(C)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZWFKXKNYCHBVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O3S/c1-17(2,3)15-7-5-6-8-16(15)26(24,25)14-11-9-13(10-12-14)18(4,23)19(20,21)22/h5-12,23H,1-4H3.
What are the key properties of 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 386.44 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-tert-butylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 52946104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).