2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate

C13H7F2O3S- — CID 91514972

IUPAC2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate
SMILESO=C(c1ccc(F)cc1)c1ccc(F)c(S(=O)[O-])c1
InChIInChI=1S/C13H8F2O3S/c14-10-4-1-8(2-5-10)13(16)9-3-6-11(15)12(7-9)19(17)18/h1-7H,(H,17,18)/p-1
InChIKeyMLUSLNOHBJKODO-UHFFFAOYSA-M
MW281.26 g/mol
LogP2.43
Rot. Bonds3

About 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate

2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate (PubChem CID 91514972) has the molecular formula C13H7F2O3S- and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate.

Molecular Properties

Compound Name2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate
PubChem CID91514972
Molecular FormulaC13H7F2O3S-
Molecular Weight281.26 g/mol
Exact Mass281.01
IUPAC Name2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate
SMILESO=C(c1ccc(F)cc1)c1ccc(F)c(S(=O)[O-])c1
InChIInChI=1S/C13H8F2O3S/c14-10-4-1-8(2-5-10)13(16)9-3-6-11(15)12(7-9)19(17)18/h1-7H,(H,17,18)/p-1
InChIKeyMLUSLNOHBJKODO-UHFFFAOYSA-M
XLogP2.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.43
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

bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate
CID 161320324
4-(4-fluorobenzoyl)benzenesulfonic acid
CID 139945300
potassium 4-(4-fluorobenzoyl)phenolate
CID 102457690
[3-[3-(4-fluorobenzoyl)phenyl]phenyl]-(4-fluorophenyl)methanone
CID 71341049
(4-fluorophenyl)-phenylmethanone
CID 161464622
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
(3,5-dimethylphenyl)-(4-fluorophenyl)methanone
CID 43159976
(4-fluorophenyl)-(3-iodophenyl)methanone
CID 24722824
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
(3-bromo-4-methylphenyl)-(4-fluorophenyl)methanone
CID 79020160
(3,4-difluorophenyl)-(4-iodophenyl)methanone
CID 24723141

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate?
The IUPAC name of 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate (CID 91514972) is 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate.
What is the SMILES notation for 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate?
The canonical SMILES for 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate is O=C(c1ccc(F)cc1)c1ccc(F)c(S(=O)[O-])c1.
What is the InChIKey of 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate?
The InChIKey is MLUSLNOHBJKODO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F2O3S/c14-10-4-1-8(2-5-10)13(16)9-3-6-11(15)12(7-9)19(17)18/h1-7H,(H,17,18)/p-1.
What are the key properties of 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate?
2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate has a molecular weight of 281.26 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate is sourced from PubChem (CID 91514972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).