1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol

C15H15NO5S — CID 53381750

IUPAC1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol
SMILESCC(O)(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H15NO5S/c1-15(17,12-5-3-2-4-6-12)11-22(20,21)14-9-7-13(8-10-14)16(18)19/h2-10,17H,11H2,1H3
InChIKeyHWVHIYWYDDWWDK-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.28
Rot. Bonds5

About 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol

1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol (PubChem CID 53381750) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol
PubChem CID53381750
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol
SMILESCC(O)(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H15NO5S/c1-15(17,12-5-3-2-4-6-12)11-22(20,21)14-9-7-13(8-10-14)16(18)19/h2-10,17H,11H2,1H3
InChIKeyHWVHIYWYDDWWDK-UHFFFAOYSA-N
XLogP2.28
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Rac-2-(4-(2-chloro-4-nitrophenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52941374
Rac-1,1,1-trifluoro-2-(4-(4-nitrophenylsulfonyl)phenyl)propan-2-ol
CID 52942398
1-(4-Fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 134849097
(2S)-2-(5-bromo-2-fluorophenyl)-4-(2-nitrophenyl)sulfonylbutan-2-ol
CID 160432388
[2-(4-Nitrophenyl)sulfanylphenyl]methanol
CID 827115
Fesoterodine Impurity 24
CID 24949362
1-(4-Methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 53381055
1-(Benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol
CID 134849096
(2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 139045604
4-Methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol
CID 154718519
(1R,2R)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-1-phenylpropan-1-ol
CID 168328377
(1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol
CID 63835020

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol?
The IUPAC name of 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol (CID 53381750) is 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol?
The canonical SMILES for 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol is CC(O)(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol?
The InChIKey is HWVHIYWYDDWWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-15(17,12-5-3-2-4-6-12)11-22(20,21)14-9-7-13(8-10-14)16(18)19/h2-10,17H,11H2,1H3.
What are the key properties of 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol?
1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol has a molecular weight of 321.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonyl-2-phenylpropan-2-ol is sourced from PubChem (CID 53381750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).