[(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

C13H15F2NO3S — CID 11990909

IUPAC[(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CC(=C(F)F)C[C@H]2CO)cc1
InChIInChI=1S/C13H15F2NO3S/c1-9-2-4-12(5-3-9)20(18,19)16-7-10(13(14)15)6-11(16)8-17/h2-5,11,17H,6-8H2,1H3/t11-/m0/s1
InChIKeyZVTCHMZTWDCNOF-NSHDSACASA-N
MW303.33 g/mol
LogP1.90
Rot. Bonds3

About [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

[(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 11990909) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID11990909
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name[(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CC(=C(F)F)C[C@H]2CO)cc1
InChIInChI=1S/C13H15F2NO3S/c1-9-2-4-12(5-3-9)20(18,19)16-7-10(13(14)15)6-11(16)8-17/h2-5,11,17H,6-8H2,1H3/t11-/m0/s1
InChIKeyZVTCHMZTWDCNOF-NSHDSACASA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (CID 11990909) is [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2CC(=C(F)F)C[C@H]2CO)cc1.
What is the InChIKey of [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is ZVTCHMZTWDCNOF-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-9-2-4-12(5-3-9)20(18,19)16-7-10(13(14)15)6-11(16)8-17/h2-5,11,17H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
[(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 303.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(difluoromethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 11990909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).