1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol

C16H17NO5S — CID 53381055

IUPAC1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
SMILESCc1ccc(S(=O)(=O)CC(C)(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO5S/c1-12-3-9-15(10-4-12)23(21,22)11-16(2,18)13-5-7-14(8-6-13)17(19)20/h3-10,18H,11H2,1-2H3
InChIKeyTWLJYKMPTOUEOV-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.58
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol

1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol (PubChem CID 53381055) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
PubChem CID53381055
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
SMILESCc1ccc(S(=O)(=O)CC(C)(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO5S/c1-12-3-9-15(10-4-12)23(21,22)11-16(2,18)13-5-7-14(8-6-13)17(19)20/h3-10,18H,11H2,1-2H3
InChIKeyTWLJYKMPTOUEOV-UHFFFAOYSA-N
XLogP2.58
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.58
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-1,1,1-trifluoro-2-(4-(4-nitrophenylsulfonyl)phenyl)propan-2-ol
CID 52942398
1-[2-Methoxy-2-(4-nitrophenyl)ethyl]sulfonyl-4-methylbenzene
CID 13873808
(r)-1-(4-Nitrophenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 87403684
1-(4-Fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 134849097
[3-Hydroxy-3-(4-nitrophenyl)butyl] 4-(trifluoromethyl)benzenesulfonate
CID 89723358
1-(4-Nitrophenyl)sulfonyl-2-phenylpropan-2-ol
CID 53381750
1-(4-Nitrophenyl)-1-thiophen-2-ylethanol
CID 101491638
1-(Benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol
CID 134849096
1-(4-Methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 134849148
(2S,3S)-2-methyl-2-(4-nitrophenyl)-3-octylsulfonyloxirane
CID 134999350
(1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol
CID 135065531
(2S,3S)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 139045604

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol (CID 53381055) is 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol is Cc1ccc(S(=O)(=O)CC(C)(O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
The InChIKey is TWLJYKMPTOUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-12-3-9-15(10-4-12)23(21,22)11-16(2,18)13-5-7-14(8-6-13)17(19)20/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol has a molecular weight of 335.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol is sourced from PubChem (CID 53381055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).