[4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate

C17H11ClFO4S- — CID 174402204

IUPAC[4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate
SMILESO=C1OCC(c2ccc(CS(=O)[O-])cc2)=C1c1c(F)cccc1Cl
InChIInChI=1S/C17H12ClFO4S/c18-13-2-1-3-14(19)16(13)15-12(8-23-17(15)20)11-6-4-10(5-7-11)9-24(21)22/h1-7H,8-9H2,(H,21,22)/p-1
InChIKeyYVAJQOXSUZXUSJ-UHFFFAOYSA-M
MW365.79 g/mol
LogP3.33
Rot. Bonds4

About [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate

[4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate (PubChem CID 174402204) has the molecular formula C17H11ClFO4S- and a molecular weight of 365.79 g/mol. Its IUPAC name is [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate
PubChem CID174402204
Molecular FormulaC17H11ClFO4S-
Molecular Weight365.79 g/mol
Exact Mass365.01
IUPAC Name[4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate
SMILESO=C1OCC(c2ccc(CS(=O)[O-])cc2)=C1c1c(F)cccc1Cl
InChIInChI=1S/C17H12ClFO4S/c18-13-2-1-3-14(19)16(13)15-12(8-23-17(15)20)11-6-4-10(5-7-11)9-24(21)22/h1-7H,8-9H2,(H,21,22)/p-1
InChIKeyYVAJQOXSUZXUSJ-UHFFFAOYSA-M
XLogP3.33
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate (CID 174402204) is [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate is O=C1OCC(c2ccc(CS(=O)[O-])cc2)=C1c1c(F)cccc1Cl.
What is the InChIKey of [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate?
The InChIKey is YVAJQOXSUZXUSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12ClFO4S/c18-13-2-1-3-14(19)16(13)15-12(8-23-17(15)20)11-6-4-10(5-7-11)9-24(21)22/h1-7H,8-9H2,(H,21,22)/p-1.
What are the key properties of [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate?
[4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate has a molecular weight of 365.79 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-chloro-6-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174402204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).