1-ethenyl-4-(1-nitroethylsulfonyl)benzene

C10H11NO4S — CID 59550036

IUPAC1-ethenyl-4-(1-nitroethylsulfonyl)benzene
SMILESC=Cc1ccc(S(=O)(=O)C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S/c1-3-9-4-6-10(7-5-9)16(14,15)8(2)11(12)13/h3-8H,1H2,2H3
InChIKeyKYWMJXDYRMJKJG-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.73
Rot. Bonds4

About 1-ethenyl-4-(1-nitroethylsulfonyl)benzene

1-ethenyl-4-(1-nitroethylsulfonyl)benzene (PubChem CID 59550036) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-ethenyl-4-(1-nitroethylsulfonyl)benzene.

Molecular Properties

Compound Name1-ethenyl-4-(1-nitroethylsulfonyl)benzene
PubChem CID59550036
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name1-ethenyl-4-(1-nitroethylsulfonyl)benzene
SMILESC=Cc1ccc(S(=O)(=O)C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S/c1-3-9-4-6-10(7-5-9)16(14,15)8(2)11(12)13/h3-8H,1H2,2H3
InChIKeyKYWMJXDYRMJKJG-UHFFFAOYSA-N
XLogP1.73
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethenyl-4-(1-nitroethylsulfonyl)benzene?
The IUPAC name of 1-ethenyl-4-(1-nitroethylsulfonyl)benzene (CID 59550036) is 1-ethenyl-4-(1-nitroethylsulfonyl)benzene.
What is the SMILES notation for 1-ethenyl-4-(1-nitroethylsulfonyl)benzene?
The canonical SMILES for 1-ethenyl-4-(1-nitroethylsulfonyl)benzene is C=Cc1ccc(S(=O)(=O)C(C)[N+](=O)[O-])cc1.
What is the InChIKey of 1-ethenyl-4-(1-nitroethylsulfonyl)benzene?
The InChIKey is KYWMJXDYRMJKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-3-9-4-6-10(7-5-9)16(14,15)8(2)11(12)13/h3-8H,1H2,2H3.
What are the key properties of 1-ethenyl-4-(1-nitroethylsulfonyl)benzene?
1-ethenyl-4-(1-nitroethylsulfonyl)benzene has a molecular weight of 241.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-(1-nitroethylsulfonyl)benzene is sourced from PubChem (CID 59550036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).