3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid

C14H12ClNO6S — CID 52949014

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(Cc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO2S.C2H2O4/c13-11-3-5-12(6-4-11)17(15,16)9-10-2-1-7-14-8-10;3-1(4)2(5)6/h1-8H,9H2;(H,3,4)(H,5,6)
InChIKeyFRXVGAOPOHDXNA-UHFFFAOYSA-N
MW357.77 g/mol
LogP1.86
Rot. Bonds3

About 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid

3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid (PubChem CID 52949014) has the molecular formula C14H12ClNO6S and a molecular weight of 357.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid
PubChem CID52949014
Molecular FormulaC14H12ClNO6S
Molecular Weight357.77 g/mol
Exact Mass357.01
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(Cc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO2S.C2H2O4/c13-11-3-5-12(6-4-11)17(15,16)9-10-2-1-7-14-8-10;3-1(4)2(5)6/h1-8H,9H2;(H,3,4)(H,5,6)
InChIKeyFRXVGAOPOHDXNA-UHFFFAOYSA-N
XLogP1.86
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid (CID 52949014) is 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(Cc1cccnc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid?
The InChIKey is FRXVGAOPOHDXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S.C2H2O4/c13-11-3-5-12(6-4-11)17(15,16)9-10-2-1-7-14-8-10;3-1(4)2(5)6/h1-8H,9H2;(H,3,4)(H,5,6).
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid?
3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid has a molecular weight of 357.77 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]pyridine;oxalic acid is sourced from PubChem (CID 52949014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).