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

C17H16O5S — CID 135563931

IUPAC[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
SMILESCOc1cc(/C=C/C(C)=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O5S/c1-13(18)8-9-14-10-11-16(17(12-14)21-2)22-23(19,20)15-6-4-3-5-7-15/h3-12H,1-2H3/b9-8+
InChIKeyCNMHUJXSKLIGLL-CMDGGOBGSA-N
MW332.38 g/mol
LogP3.07
Rot. Bonds6

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

[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate (PubChem CID 135563931) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
PubChem CID135563931
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
SMILESCOc1cc(/C=C/C(C)=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O5S/c1-13(18)8-9-14-10-11-16(17(12-14)21-2)22-23(19,20)15-6-4-3-5-7-15/h3-12H,1-2H3/b9-8+
InChIKeyCNMHUJXSKLIGLL-CMDGGOBGSA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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] 4-nitrobenzenesulfonate
CID 135563995
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
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
CID 36586228
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
[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 6255411
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate (CID 135563931) is [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate is COc1cc(/C=C/C(C)=O)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate?
The InChIKey is CNMHUJXSKLIGLL-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16O5S/c1-13(18)8-9-14-10-11-16(17(12-14)21-2)22-23(19,20)15-6-4-3-5-7-15/h3-12H,1-2H3/b9-8+.
What are the key properties of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate?
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate has a molecular weight of 332.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 135563931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).