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

C16H17NO6S — CID 134849148

IUPAC1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
SMILESCOc1ccc(S(=O)(=O)CC(C)(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO6S/c1-16(18,12-3-5-13(6-4-12)17(19)20)11-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,18H,11H2,1-2H3
InChIKeyWJLHKQGZMPOCAU-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.28
Rot. Bonds6

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

1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol (PubChem CID 134849148) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
PubChem CID134849148
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
SMILESCOc1ccc(S(=O)(=O)CC(C)(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO6S/c1-16(18,12-3-5-13(6-4-12)17(19)20)11-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,18H,11H2,1-2H3
InChIKeyWJLHKQGZMPOCAU-UHFFFAOYSA-N
XLogP2.28
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene
CID 22065329
1-Methoxy-4-[[(4-nitrophenyl)methyl]sulfonyl]benzene
CID 13704917
1-Nitro-4-[[4-[4-[(4-nitrophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
CID 6481348
4-[(4-Fluorophenyl)sulfonylmethyl]-1-methoxy-2-(3-nitrophenyl)benzene
CID 58020031
1-(3-Fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol
CID 69696917
(4R)-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol
CID 69696923
1-[[3-(4-Fluorophenyl)phenyl]sulfonylmethyl]-2-methoxy-4-nitrobenzene
CID 159133787
1-(4-Methylphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 53381055
1-(Benzenesulfonyl)-2-(4-nitrophenyl)propan-2-ol
CID 134849096
1-[3-(4-Methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene
CID 139095452
1-Methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene
CID 139197601
1-[2-(4-Methoxyphenyl)sulfanylethyl]-3-nitrobenzene
CID 162409652

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol (CID 134849148) is 1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol is COc1ccc(S(=O)(=O)CC(C)(O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
The InChIKey is WJLHKQGZMPOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-16(18,12-3-5-13(6-4-12)17(19)20)11-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol?
1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol has a molecular weight of 351.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol is sourced from PubChem (CID 134849148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).