3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate

C10H9O5S- — CID 59145590

IUPAC3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
SMILESCOC(=O)/C=C/c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C10H10O5S/c1-15-10(11)6-5-8-3-2-4-9(7-8)16(12,13)14/h2-7H,1H3,(H,12,13,14)/p-1/b6-5+
InChIKeyXWCZKNNOWDHUEC-AATRIKPKSA-M
MW241.24 g/mol
LogP0.78
Rot. Bonds3

About 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate

3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate (PubChem CID 59145590) has the molecular formula C10H9O5S- and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate.

Molecular Properties

Compound Name3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
PubChem CID59145590
Molecular FormulaC10H9O5S-
Molecular Weight241.24 g/mol
Exact Mass241.02
IUPAC Name3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
SMILESCOC(=O)/C=C/c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C10H10O5S/c1-15-10(11)6-5-8-3-2-4-9(7-8)16(12,13)14/h2-7H,1H3,(H,12,13,14)/p-1/b6-5+
InChIKeyXWCZKNNOWDHUEC-AATRIKPKSA-M
XLogP0.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.78
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_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019511
disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride
CID 162090960
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl 3-[3-[(3-fluorophenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019528
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 155135938
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate?
The IUPAC name of 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate (CID 59145590) is 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate.
What is the SMILES notation for 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate?
The canonical SMILES for 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate is COC(=O)/C=C/c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate?
The InChIKey is XWCZKNNOWDHUEC-AATRIKPKSA-M. The full InChI is InChI=1S/C10H10O5S/c1-15-10(11)6-5-8-3-2-4-9(7-8)16(12,13)14/h2-7H,1H3,(H,12,13,14)/p-1/b6-5+.
What are the key properties of 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate?
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate has a molecular weight of 241.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate is sourced from PubChem (CID 59145590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).