(5-chloro-3-pyridinyl)methanesulfinic acid

C6H6ClNO2S — CID 174635125

IUPAC(5-chloro-3-pyridinyl)methanesulfinic acid
SMILESO=S(O)Cc1cncc(Cl)c1
InChIInChI=1S/C6H6ClNO2S/c7-6-1-5(2-8-3-6)4-11(9)10/h1-3H,4H2,(H,9,10)
InChIKeyQLGJWWFCHVYLIM-UHFFFAOYSA-N
MW191.64 g/mol
LogP1.46
Rot. Bonds2

About (5-chloro-3-pyridinyl)methanesulfinic acid

(5-chloro-3-pyridinyl)methanesulfinic acid (PubChem CID 174635125) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl)methanesulfinic acid.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl)methanesulfinic acid
PubChem CID174635125
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Name(5-chloro-3-pyridinyl)methanesulfinic acid
SMILESO=S(O)Cc1cncc(Cl)c1
InChIInChI=1S/C6H6ClNO2S/c7-6-1-5(2-8-3-6)4-11(9)10/h1-3H,4H2,(H,9,10)
InChIKeyQLGJWWFCHVYLIM-UHFFFAOYSA-N
XLogP1.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.64
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl)methanesulfinic acid?
The IUPAC name of (5-chloro-3-pyridinyl)methanesulfinic acid (CID 174635125) is (5-chloro-3-pyridinyl)methanesulfinic acid.
What is the SMILES notation for (5-chloro-3-pyridinyl)methanesulfinic acid?
The canonical SMILES for (5-chloro-3-pyridinyl)methanesulfinic acid is O=S(O)Cc1cncc(Cl)c1.
What is the InChIKey of (5-chloro-3-pyridinyl)methanesulfinic acid?
The InChIKey is QLGJWWFCHVYLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c7-6-1-5(2-8-3-6)4-11(9)10/h1-3H,4H2,(H,9,10).
What are the key properties of (5-chloro-3-pyridinyl)methanesulfinic acid?
(5-chloro-3-pyridinyl)methanesulfinic acid has a molecular weight of 191.64 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl)methanesulfinic acid is sourced from PubChem (CID 174635125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).