4-(4-cyano-2-fluorophenyl)benzenesulfinate

C13H7FNO2S- — CID 146397712

IUPAC4-(4-cyano-2-fluorophenyl)benzenesulfinate
SMILESN#Cc1ccc(-c2ccc(S(=O)[O-])cc2)c(F)c1
InChIInChI=1S/C13H8FNO2S/c14-13-7-9(8-15)1-6-12(13)10-2-4-11(5-3-10)18(16)17/h1-7H,(H,16,17)/p-1
InChIKeyLOVRSAKPNTWWNM-UHFFFAOYSA-M
MW260.27 g/mol
LogP2.60
Rot. Bonds2

About 4-(4-cyano-2-fluorophenyl)benzenesulfinate

4-(4-cyano-2-fluorophenyl)benzenesulfinate (PubChem CID 146397712) has the molecular formula C13H7FNO2S- and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-(4-cyano-2-fluorophenyl)benzenesulfinate.

Molecular Properties

Compound Name4-(4-cyano-2-fluorophenyl)benzenesulfinate
PubChem CID146397712
Molecular FormulaC13H7FNO2S-
Molecular Weight260.27 g/mol
Exact Mass260.02
IUPAC Name4-(4-cyano-2-fluorophenyl)benzenesulfinate
SMILESN#Cc1ccc(-c2ccc(S(=O)[O-])cc2)c(F)c1
InChIInChI=1S/C13H8FNO2S/c14-13-7-9(8-15)1-6-12(13)10-2-4-11(5-3-10)18(16)17/h1-7H,(H,16,17)/p-1
InChIKeyLOVRSAKPNTWWNM-UHFFFAOYSA-M
XLogP2.60
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142
3-(4-chlorophenyl)-4-fluorobenzonitrile
CID 82115906
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
CID 146397627
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
CID 172914670
3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
CID 64691282
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818
4-[(4-chlorophenyl)sulfinylmethyl]-3-fluorobenzonitrile
CID 64692080
4-fluoro-3-(2-fluoro-4-phenylphenyl)benzonitrile
CID 138498827
4-fluoro-3-phenylbenzonitrile
CID 46314741
3-fluoro-4-iodobenzonitrile
CID 24721521

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-fluorophenyl)benzenesulfinate?
The IUPAC name of 4-(4-cyano-2-fluorophenyl)benzenesulfinate (CID 146397712) is 4-(4-cyano-2-fluorophenyl)benzenesulfinate.
What is the SMILES notation for 4-(4-cyano-2-fluorophenyl)benzenesulfinate?
The canonical SMILES for 4-(4-cyano-2-fluorophenyl)benzenesulfinate is N#Cc1ccc(-c2ccc(S(=O)[O-])cc2)c(F)c1.
What is the InChIKey of 4-(4-cyano-2-fluorophenyl)benzenesulfinate?
The InChIKey is LOVRSAKPNTWWNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8FNO2S/c14-13-7-9(8-15)1-6-12(13)10-2-4-11(5-3-10)18(16)17/h1-7H,(H,16,17)/p-1.
What are the key properties of 4-(4-cyano-2-fluorophenyl)benzenesulfinate?
4-(4-cyano-2-fluorophenyl)benzenesulfinate has a molecular weight of 260.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-fluorophenyl)benzenesulfinate is sourced from PubChem (CID 146397712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).