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

C17H15NO7S — CID 135563995

IUPAC[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
SMILESCOc1cc(/C=C/C(C)=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO7S/c1-12(19)3-4-13-5-10-16(17(11-13)24-2)25-26(22,23)15-8-6-14(7-9-15)18(20)21/h3-11H,1-2H3/b4-3+
InChIKeyQTLWQVCDHIBMNW-ONEGZZNKSA-N
MW377.37 g/mol
LogP2.97
Rot. Bonds7

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

[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 135563995) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID135563995
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
SMILESCOc1cc(/C=C/C(C)=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO7S/c1-12(19)3-4-13-5-10-16(17(11-13)24-2)25-26(22,23)15-8-6-14(7-9-15)18(20)21/h3-11H,1-2H3/b4-3+
InChIKeyQTLWQVCDHIBMNW-ONEGZZNKSA-N
XLogP2.97
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid
CID 14862526
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 175375585
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
CID 46644115
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate (CID 135563995) is [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate is COc1cc(/C=C/C(C)=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is QTLWQVCDHIBMNW-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H15NO7S/c1-12(19)3-4-13-5-10-16(17(11-13)24-2)25-26(22,23)15-8-6-14(7-9-15)18(20)21/h3-11H,1-2H3/b4-3+.
What are the key properties of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate?
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 377.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 135563995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).