[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate

C11H9F2O6S- — CID 140660878

IUPAC[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate
SMILESCOC(=O)/C=C/c1cc(F)c(C(O)S(=O)(=O)[O-])c(F)c1
InChIInChI=1S/C11H10F2O6S/c1-19-9(14)3-2-6-4-7(12)10(8(13)5-6)11(15)20(16,17)18/h2-5,11,15H,1H3,(H,16,17,18)/p-1/b3-2+
InChIKeyPBENSZWKQYBXMX-NSCUHMNNSA-M
MW307.25 g/mol
LogP0.69
Rot. Bonds4

About [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate

[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate (PubChem CID 140660878) has the molecular formula C11H9F2O6S- and a molecular weight of 307.25 g/mol. Its IUPAC name is [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate.

Molecular Properties

Compound Name[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate
PubChem CID140660878
Molecular FormulaC11H9F2O6S-
Molecular Weight307.25 g/mol
Exact Mass307.01
IUPAC Name[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate
SMILESCOC(=O)/C=C/c1cc(F)c(C(O)S(=O)(=O)[O-])c(F)c1
InChIInChI=1S/C11H10F2O6S/c1-19-9(14)3-2-6-4-7(12)10(8(13)5-6)11(15)20(16,17)18/h2-5,11,15H,1H3,(H,16,17,18)/p-1/b3-2+
InChIKeyPBENSZWKQYBXMX-NSCUHMNNSA-M
XLogP0.69
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate
CID 131979195
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate?
The IUPAC name of [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate (CID 140660878) is [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate.
What is the SMILES notation for [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate?
The canonical SMILES for [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate is COC(=O)/C=C/c1cc(F)c(C(O)S(=O)(=O)[O-])c(F)c1.
What is the InChIKey of [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate?
The InChIKey is PBENSZWKQYBXMX-NSCUHMNNSA-M. The full InChI is InChI=1S/C11H10F2O6S/c1-19-9(14)3-2-6-4-7(12)10(8(13)5-6)11(15)20(16,17)18/h2-5,11,15H,1H3,(H,16,17,18)/p-1/b3-2+.
What are the key properties of [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate?
[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate has a molecular weight of 307.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate is sourced from PubChem (CID 140660878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).