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

C12H17NO3S — CID 724414

IUPAC[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C12H17NO3S/c1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(13)9-14/h4-7,11,14H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyROHDMTXJNIUWBL-NSHDSACASA-N
MW255.34 g/mol
LogP1.14
Rot. Bonds3

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

[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 724414) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID724414
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C12H17NO3S/c1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(13)9-14/h4-7,11,14H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyROHDMTXJNIUWBL-NSHDSACASA-N
XLogP1.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (CID 724414) is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is ROHDMTXJNIUWBL-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3S/c1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(13)9-14/h4-7,11,14H,2-3,8-9H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 255.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 724414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).