1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene

C15H15NO5S — CID 15312289

IUPAC1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
SMILESCOc1ccc(S(=O)(=O)C(C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C15H15NO5S/c1-21-13-7-9-14(10-8-13)22(19,20)15(11-16(17)18)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
InChIKeyLPVJQFVSHYESAK-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.49
Rot. Bonds6

About 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene

1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene (PubChem CID 15312289) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene.

Molecular Properties

Compound Name1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
PubChem CID15312289
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
SMILESCOc1ccc(S(=O)(=O)C(C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C15H15NO5S/c1-21-13-7-9-14(10-8-13)22(19,20)15(11-16(17)18)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
InChIKeyLPVJQFVSHYESAK-UHFFFAOYSA-N
XLogP2.49
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
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

2-(4-methoxyphenyl)sulfonyl-2-phenylethanamine
CID 16642172
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
N-[2-(4-methoxyphenyl)sulfonyl-2-phenylethyl]-3-methylbutanamide
CID 110315082
1-[1-(4-methoxyphenyl)sulfonylpropyl]-4-phenylmethoxybenzene
CID 57294942
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene
CID 101463215
[(2R)-2-(4-methoxyphenyl)sulfonyl-2-(3-methylphenyl)ethyl]azanium
CID 9161856
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene?
The IUPAC name of 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene (CID 15312289) is 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene.
What is the SMILES notation for 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene?
The canonical SMILES for 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene is COc1ccc(S(=O)(=O)C(C[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene?
The InChIKey is LPVJQFVSHYESAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-21-13-7-9-14(10-8-13)22(19,20)15(11-16(17)18)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3.
What are the key properties of 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene?
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene has a molecular weight of 321.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene is sourced from PubChem (CID 15312289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).