1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene

C9H8BrNO4S — CID 162400501

IUPAC1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene
SMILESCS(=O)(=O)/C(Br)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8BrNO4S/c1-16(14,15)9(10)6-7-2-4-8(5-3-7)11(12)13/h2-6H,1H3/b9-6+
InChIKeyKFQPNIXFEKELSA-RMKNXTFCSA-N
MW306.14 g/mol
LogP2.33
Rot. Bonds3

About 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene

1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene (PubChem CID 162400501) has the molecular formula C9H8BrNO4S and a molecular weight of 306.14 g/mol. Its IUPAC name is 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene
PubChem CID162400501
Molecular FormulaC9H8BrNO4S
Molecular Weight306.14 g/mol
Exact Mass304.94
IUPAC Name1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene
SMILESCS(=O)(=O)/C(Br)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8BrNO4S/c1-16(14,15)9(10)6-7-2-4-8(5-3-7)11(12)13/h2-6H,1H3/b9-6+
InChIKeyKFQPNIXFEKELSA-RMKNXTFCSA-N
XLogP2.33
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.33
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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Related Compounds

2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
CID 84846577
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
CID 23271390
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
trimethyl-[(2Z,4E)-4-methyl-5-(4-nitrophenyl)penta-2,4-dien-2-yl]stannane
CID 11552342
4-nitrobenzenesulfonic acid
CID 160847002
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene
CID 59310601
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene?
The IUPAC name of 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene (CID 162400501) is 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene?
The canonical SMILES for 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene is CS(=O)(=O)/C(Br)=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene?
The InChIKey is KFQPNIXFEKELSA-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H8BrNO4S/c1-16(14,15)9(10)6-7-2-4-8(5-3-7)11(12)13/h2-6H,1H3/b9-6+.
What are the key properties of 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene?
1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene has a molecular weight of 306.14 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene is sourced from PubChem (CID 162400501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).