[(E)-prop-1-enyl] 4-nitrobenzenesulfonate

C9H9NO5S — CID 91421350

IUPAC[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
SMILESC/C=C/OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5S/c1-2-7-15-16(13,14)9-5-3-8(4-6-9)10(11)12/h2-7H,1H3/b7-2+
InChIKeyHYIPOQSXQJABKW-FARCUNLSSA-N
MW243.24 g/mol
LogP1.83
Rot. Bonds4

About [(E)-prop-1-enyl] 4-nitrobenzenesulfonate

[(E)-prop-1-enyl] 4-nitrobenzenesulfonate (PubChem CID 91421350) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is [(E)-prop-1-enyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
PubChem CID91421350
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
SMILESC/C=C/OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5S/c1-2-7-15-16(13,14)9-5-3-8(4-6-9)10(11)12/h2-7H,1H3/b7-2+
InChIKeyHYIPOQSXQJABKW-FARCUNLSSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
pyridin-1-ium-1-yl 4-nitrobenzenesulfonate
CID 57091334
4-chloropentyl 4-nitrobenzenesulfonate
CID 121221877
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
[(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate
CID 87531348
4-nitrobenzenesulfonic acid
CID 160847002
cesium 4-nitrobenzenesulfonate
CID 101283504
(4-nitrophenyl)sulfonylchloranium
CID 23587686

Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] 4-nitrobenzenesulfonate?
The IUPAC name of [(E)-prop-1-enyl] 4-nitrobenzenesulfonate (CID 91421350) is [(E)-prop-1-enyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(E)-prop-1-enyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(E)-prop-1-enyl] 4-nitrobenzenesulfonate is C/C=C/OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-prop-1-enyl] 4-nitrobenzenesulfonate?
The InChIKey is HYIPOQSXQJABKW-FARCUNLSSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-2-7-15-16(13,14)9-5-3-8(4-6-9)10(11)12/h2-7H,1H3/b7-2+.
What are the key properties of [(E)-prop-1-enyl] 4-nitrobenzenesulfonate?
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate has a molecular weight of 243.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 91421350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).