2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol

C21H24F2O3S — CID 58344303

IUPAC2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CC[C@H](CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C21H24F2O3S/c1-21(2,24)16-6-3-14(11-16)13-27(25,26)18-8-4-15(5-9-18)19-10-7-17(22)12-20(19)23/h4-5,7-10,12,14,16,24H,3,6,11,13H2,1-2H3/t14-,16+/m0/s1
InChIKeyOQVQWXCPICNOTB-GOEBONIOSA-N
MW394.48 g/mol
LogP4.59
Rot. Bonds5

About 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol

2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol (PubChem CID 58344303) has the molecular formula C21H24F2O3S and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol
PubChem CID58344303
Molecular FormulaC21H24F2O3S
Molecular Weight394.48 g/mol
Exact Mass394.14
IUPAC Name2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CC[C@H](CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C21H24F2O3S/c1-21(2,24)16-6-3-14(11-16)13-27(25,26)18-8-4-15(5-9-18)19-10-7-17(22)12-20(19)23/h4-5,7-10,12,14,16,24H,3,6,11,13H2,1-2H3/t14-,16+/m0/s1
InChIKeyOQVQWXCPICNOTB-GOEBONIOSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol with MolForge

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Related Compounds

5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
CID 155519218
4-[[4-(2,4-Difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol
CID 146397630
2-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 134849149
(R)-3-fluoro-3-phenyl-8-tosyloctan-1-ol
CID 138375715
(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
CID 154713335
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol
CID 154713337
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
CID 164685184
1-[Benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol
CID 11359958
(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-1-ol
CID 12146297
[3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
CID 22917283
[3-(4-Methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol
CID 22917717
3-Methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 54116949

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol?
The IUPAC name of 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol (CID 58344303) is 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol.
What is the SMILES notation for 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol?
The canonical SMILES for 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol is CC(C)(O)[C@@H]1CC[C@H](CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1.
What is the InChIKey of 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol?
The InChIKey is OQVQWXCPICNOTB-GOEBONIOSA-N. The full InChI is InChI=1S/C21H24F2O3S/c1-21(2,24)16-6-3-14(11-16)13-27(25,26)18-8-4-15(5-9-18)19-10-7-17(22)12-20(19)23/h4-5,7-10,12,14,16,24H,3,6,11,13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol?
2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol has a molecular weight of 394.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol is sourced from PubChem (CID 58344303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).