1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol

C15H15NO5S — CID 134849096

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

About 1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol

1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol (PubChem CID 134849096) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol
PubChem CID134849096
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol
SMILESCC(O)(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO5S/c1-15(17,12-7-9-13(10-8-12)16(18)19)11-22(20,21)14-5-3-2-4-6-14/h2-10,17H,11H2,1H3
InChIKeyYDWFRMMKPDGTCO-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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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol (CID 134849096) is 1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol is CC(O)(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol?
The InChIKey is YDWFRMMKPDGTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-15(17,12-7-9-13(10-8-12)16(18)19)11-22(20,21)14-5-3-2-4-6-14/h2-10,17H,11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol?
1-(benzenesulfonyl)-2-(4-nitrophenyl)propan-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-(benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol is sourced from PubChem (CID 134849096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).