methyl 4-(2-nitroethenyl)benzenesulfonate

C9H9NO5S — CID 54355882

IUPACmethyl 4-(2-nitroethenyl)benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C=C[N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5S/c1-15-16(13,14)9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3
InChIKeyUJBIBLPPKJIKME-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.27
Rot. Bonds4

About methyl 4-(2-nitroethenyl)benzenesulfonate

methyl 4-(2-nitroethenyl)benzenesulfonate (PubChem CID 54355882) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is methyl 4-(2-nitroethenyl)benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-(2-nitroethenyl)benzenesulfonate
PubChem CID54355882
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Namemethyl 4-(2-nitroethenyl)benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C=C[N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5S/c1-15-16(13,14)9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3
InChIKeyUJBIBLPPKJIKME-UHFFFAOYSA-N
XLogP1.27
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.27
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitroethenyl)-4-[4-(2-nitroethenyl)phenyl]sulfonylbenzene
CID 87998421
1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene
CID 173225544
1-(methoxymethyl)-4-(2-nitroethenyl)benzene
CID 77098902
methoxy-[4-(2-nitroethenyl)phenyl]-oxoazanium
CID 123531168
4-[(Z)-2-nitroethenyl]phenol
CID 15311368
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
1-ethyl-4-[(E)-2-nitroethenyl]benzene
CID 50853072
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
2-methoxy-5-(2-nitroethenyl)pyridine
CID 67230839
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-nitroethenyl)benzenesulfonate?
The IUPAC name of methyl 4-(2-nitroethenyl)benzenesulfonate (CID 54355882) is methyl 4-(2-nitroethenyl)benzenesulfonate.
What is the SMILES notation for methyl 4-(2-nitroethenyl)benzenesulfonate?
The canonical SMILES for methyl 4-(2-nitroethenyl)benzenesulfonate is COS(=O)(=O)c1ccc(C=C[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-(2-nitroethenyl)benzenesulfonate?
The InChIKey is UJBIBLPPKJIKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-15-16(13,14)9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3.
What are the key properties of methyl 4-(2-nitroethenyl)benzenesulfonate?
methyl 4-(2-nitroethenyl)benzenesulfonate has a molecular weight of 243.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-nitroethenyl)benzenesulfonate is sourced from PubChem (CID 54355882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).