2-chloro-3-methylquinoline-6-sulfinic acid

C10H8ClNO2S — CID 165454968

IUPAC2-chloro-3-methylquinoline-6-sulfinic acid
SMILESCc1cc2cc(S(=O)O)ccc2nc1Cl
InChIInChI=1S/C10H8ClNO2S/c1-6-4-7-5-8(15(13)14)2-3-9(7)12-10(6)11/h2-5H,1H3,(H,13,14)
InChIKeyQEJGDSPZYJTQQE-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.78
Rot. Bonds1

About 2-chloro-3-methylquinoline-6-sulfinic acid

2-chloro-3-methylquinoline-6-sulfinic acid (PubChem CID 165454968) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is 2-chloro-3-methylquinoline-6-sulfinic acid.

Molecular Properties

Compound Name2-chloro-3-methylquinoline-6-sulfinic acid
PubChem CID165454968
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Name2-chloro-3-methylquinoline-6-sulfinic acid
SMILESCc1cc2cc(S(=O)O)ccc2nc1Cl
InChIInChI=1S/C10H8ClNO2S/c1-6-4-7-5-8(15(13)14)2-3-9(7)12-10(6)11/h2-5H,1H3,(H,13,14)
InChIKeyQEJGDSPZYJTQQE-UHFFFAOYSA-N
XLogP2.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylquinoline-6-sulfinic acid?
The IUPAC name of 2-chloro-3-methylquinoline-6-sulfinic acid (CID 165454968) is 2-chloro-3-methylquinoline-6-sulfinic acid.
What is the SMILES notation for 2-chloro-3-methylquinoline-6-sulfinic acid?
The canonical SMILES for 2-chloro-3-methylquinoline-6-sulfinic acid is Cc1cc2cc(S(=O)O)ccc2nc1Cl.
What is the InChIKey of 2-chloro-3-methylquinoline-6-sulfinic acid?
The InChIKey is QEJGDSPZYJTQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-6-4-7-5-8(15(13)14)2-3-9(7)12-10(6)11/h2-5H,1H3,(H,13,14).
What are the key properties of 2-chloro-3-methylquinoline-6-sulfinic acid?
2-chloro-3-methylquinoline-6-sulfinic acid has a molecular weight of 241.70 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylquinoline-6-sulfinic acid is sourced from PubChem (CID 165454968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).