3-(4-fluorophenyl)benzenesulfinate

C12H8FO2S- — CID 175483693

IUPAC3-(4-fluorophenyl)benzenesulfinate
SMILESO=S([O-])c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C12H9FO2S/c13-11-6-4-9(5-7-11)10-2-1-3-12(8-10)16(14)15/h1-8H,(H,14,15)/p-1
InChIKeyMHTHHSULOTTWIE-UHFFFAOYSA-M
MW235.26 g/mol
LogP2.73
Rot. Bonds2

About 3-(4-fluorophenyl)benzenesulfinate

3-(4-fluorophenyl)benzenesulfinate (PubChem CID 175483693) has the molecular formula C12H8FO2S- and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)benzenesulfinate.

Molecular Properties

Compound Name3-(4-fluorophenyl)benzenesulfinate
PubChem CID175483693
Molecular FormulaC12H8FO2S-
Molecular Weight235.26 g/mol
Exact Mass235.02
IUPAC Name3-(4-fluorophenyl)benzenesulfinate
SMILESO=S([O-])c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C12H9FO2S/c13-11-6-4-9(5-7-11)10-2-1-3-12(8-10)16(14)15/h1-8H,(H,14,15)/p-1
InChIKeyMHTHHSULOTTWIE-UHFFFAOYSA-M
XLogP2.73
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylsulfanylphenyl)benzenesulfinate
CID 175483698
sodium 7-(4-fluorophenyl)quinoline-3-sulfinate
CID 68899227
1-fluoro-4-[3-(4-methylphenyl)phenyl]benzene
CID 23629230
4-(3-methoxyphenyl)benzenesulfinate
CID 57318230
1-fluoro-4-[4-[4-[4-[4-[4-[4-(4-fluorophenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 58320925
3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate
CID 68532837
3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid
CID 59803428
[3-(4-fluorophenyl)phenyl]sulfonylazanide
CID 143427980
disodium;2-(3-sulfinatophenyl)acetate
CID 165453725
3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate
CID 175483701
1-fluoro-4-(4-fluorophenyl)benzene;formaldehyde
CID 175463820
3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate
CID 90712731

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)benzenesulfinate?
The IUPAC name of 3-(4-fluorophenyl)benzenesulfinate (CID 175483693) is 3-(4-fluorophenyl)benzenesulfinate.
What is the SMILES notation for 3-(4-fluorophenyl)benzenesulfinate?
The canonical SMILES for 3-(4-fluorophenyl)benzenesulfinate is O=S([O-])c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)benzenesulfinate?
The InChIKey is MHTHHSULOTTWIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9FO2S/c13-11-6-4-9(5-7-11)10-2-1-3-12(8-10)16(14)15/h1-8H,(H,14,15)/p-1.
What are the key properties of 3-(4-fluorophenyl)benzenesulfinate?
3-(4-fluorophenyl)benzenesulfinate has a molecular weight of 235.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)benzenesulfinate is sourced from PubChem (CID 175483693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).