[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate

C17H17NO6S — CID 35300425

IUPAC[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2C)c(OC)c1
InChIInChI=1S/C17H17NO6S/c1-4-6-13-9-10-15(16(11-13)23-3)24-25(21,22)17-8-5-7-14(12(17)2)18(19)20/h4-11H,1-3H3/b6-4+
InChIKeyLULIQBQYNVBWRV-GQCTYLIASA-N
MW363.39 g/mol
LogP3.71
Rot. Bonds6

About [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate (PubChem CID 35300425) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
PubChem CID35300425
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2C)c(OC)c1
InChIInChI=1S/C17H17NO6S/c1-4-6-13-9-10-15(16(11-13)23-3)24-25(21,22)17-8-5-7-14(12(17)2)18(19)20/h4-11H,1-3H3/b6-4+
InChIKeyLULIQBQYNVBWRV-GQCTYLIASA-N
XLogP3.71
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate
CID 55352408
2-methoxy-1-nitro-4-prop-1-enylbenzene
CID 175860863
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2287318
(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35290770
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 126315882
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35320360
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35296433
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
CID 46644115

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate (CID 35300425) is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate is C/C=C/c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2C)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate?
The InChIKey is LULIQBQYNVBWRV-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17NO6S/c1-4-6-13-9-10-15(16(11-13)23-3)24-25(21,22)17-8-5-7-14(12(17)2)18(19)20/h4-11H,1-3H3/b6-4+.
What are the key properties of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate?
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate has a molecular weight of 363.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 35300425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).