6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid

C7H6ClNO4S — CID 165449291

IUPAC6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid
SMILESCOC(=O)c1cc(S(=O)O)cnc1Cl
InChIInChI=1S/C7H6ClNO4S/c1-13-7(10)5-2-4(14(11)12)3-9-6(5)8/h2-3H,1H3,(H,11,12)
InChIKeyLEYMWBYQMIYOTB-UHFFFAOYSA-N
MW235.65 g/mol
LogP1.10
Rot. Bonds2

About 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid

6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid (PubChem CID 165449291) has the molecular formula C7H6ClNO4S and a molecular weight of 235.65 g/mol. Its IUPAC name is 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid.

Molecular Properties

Compound Name6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid
PubChem CID165449291
Molecular FormulaC7H6ClNO4S
Molecular Weight235.65 g/mol
Exact Mass234.97
IUPAC Name6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid
SMILESCOC(=O)c1cc(S(=O)O)cnc1Cl
InChIInChI=1S/C7H6ClNO4S/c1-13-7(10)5-2-4(14(11)12)3-9-6(5)8/h2-3H,1H3,(H,11,12)
InChIKeyLEYMWBYQMIYOTB-UHFFFAOYSA-N
XLogP1.10
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate
CID 159563322
3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460837
methyl 2-chloro-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate
CID 58539034
methyl 2,6-dichloro-5-methylpyridine-3-carboxylate
CID 14364375
4-methoxy-3-methoxycarbonylbenzenesulfinic acid
CID 165455471
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
methyl 2-chloro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 87395859
methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate
CID 130370008
methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate
CID 178139043
ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463
methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate
CID 167496125

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid?
The IUPAC name of 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid (CID 165449291) is 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid.
What is the SMILES notation for 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid?
The canonical SMILES for 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid is COC(=O)c1cc(S(=O)O)cnc1Cl.
What is the InChIKey of 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid?
The InChIKey is LEYMWBYQMIYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4S/c1-13-7(10)5-2-4(14(11)12)3-9-6(5)8/h2-3H,1H3,(H,11,12).
What are the key properties of 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid?
6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid has a molecular weight of 235.65 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid is sourced from PubChem (CID 165449291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).