6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid

C13H9ClFNO3S — CID 106905214

IUPAC6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CS(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H9ClFNO3S/c14-10-6-9(4-5-11(10)15)20(19)7-8-2-1-3-12(16-8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyDQWJOVOSJKCZKS-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.88
Rot. Bonds4

About 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid

6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid (PubChem CID 106905214) has the molecular formula C13H9ClFNO3S and a molecular weight of 313.74 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid
PubChem CID106905214
Molecular FormulaC13H9ClFNO3S
Molecular Weight313.74 g/mol
Exact Mass313.00
IUPAC Name6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CS(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H9ClFNO3S/c14-10-6-9(4-5-11(10)15)20(19)7-8-2-1-3-12(16-8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyDQWJOVOSJKCZKS-UHFFFAOYSA-N
XLogP2.88
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2,5-difluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid
CID 106905200
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 113318087
2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 103040683
5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632557
6-[(2-methoxyphenyl)sulfinylmethyl]pyridine-2-carboxylic acid
CID 106905204
6-(fluoromethyl)pyridine-2-carboxylic acid;iridium
CID 58621414
6-[(4-chloroanilino)methyl]pyridine-2-carboxylic acid
CID 106904394
6-[(4-chlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903207
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylic acid
CID 11495634
ethyl 2-(3-chloro-4-fluorophenyl)sulfinylacetate
CID 115477193
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
6-[(4-chlorophenyl)methoxymethyl]pyridine-2-carboxylic acid
CID 106903375

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid (CID 106905214) is 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CS(=O)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid?
The InChIKey is DQWJOVOSJKCZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO3S/c14-10-6-9(4-5-11(10)15)20(19)7-8-2-1-3-12(16-8)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid?
6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106905214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).