2-methyl-1H-pyridine-2-sulfonic acid

C6H9NO3S — CID 53429556

IUPAC2-methyl-1H-pyridine-2-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=CC=CN1
InChIInChI=1S/C6H9NO3S/c1-6(11(8,9)10)4-2-3-5-7-6/h2-5,7H,1H3,(H,8,9,10)
InChIKeyCBKKLNBIHXMEEY-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.26
Rot. Bonds1

About 2-methyl-1H-pyridine-2-sulfonic acid

2-methyl-1H-pyridine-2-sulfonic acid (PubChem CID 53429556) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-methyl-1H-pyridine-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1H-pyridine-2-sulfonic acid
PubChem CID53429556
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name2-methyl-1H-pyridine-2-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=CC=CN1
InChIInChI=1S/C6H9NO3S/c1-6(11(8,9)10)4-2-3-5-7-6/h2-5,7H,1H3,(H,8,9,10)
InChIKeyCBKKLNBIHXMEEY-UHFFFAOYSA-N
XLogP0.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-1H-pyridine-2-sulfonamide
CID 68417231
2-ethenyl-1H-pyridine-2-sulfonic acid
CID 87865868
2-Methyl-1,2-dihydropyridine-4-sulfonamide
CID 117656029
(1Z,3Z)-2-(methylamino)hexa-1,3-diene-1-sulfonic acid
CID 118203410
1-Methyl-4-(methylamino)cyclohepta-2,4,6-triene-1-sulfonic acid
CID 134406924
3-methyl-1H-azepine-2-sulfonic acid
CID 141112795
2-butyl-1H-pyridine-2-sulfonic acid
CID 141520171
2-(1,2-Dihydropyridin-6-yl)ethanesulfonic acid
CID 145478465
[3-(Methylamino)-6-sulfocyclohexa-2,4-dien-1-yl]azanide
CID 148311537
3-Amino-6-(methylamino)cyclohexa-1,3-diene-1-sulfonic acid
CID 163904151
(1Z,3Z)-5-amino-1-(methylamino)hexa-1,3,5-triene-2-sulfonic acid
CID 163973254
4-(Methylamino)cyclohexa-1,5-diene-1-sulfonic acid
CID 164016973

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-pyridine-2-sulfonic acid?
The IUPAC name of 2-methyl-1H-pyridine-2-sulfonic acid (CID 53429556) is 2-methyl-1H-pyridine-2-sulfonic acid.
What is the SMILES notation for 2-methyl-1H-pyridine-2-sulfonic acid?
The canonical SMILES for 2-methyl-1H-pyridine-2-sulfonic acid is CC1(S(=O)(=O)O)C=CC=CN1.
What is the InChIKey of 2-methyl-1H-pyridine-2-sulfonic acid?
The InChIKey is CBKKLNBIHXMEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-6(11(8,9)10)4-2-3-5-7-6/h2-5,7H,1H3,(H,8,9,10).
What are the key properties of 2-methyl-1H-pyridine-2-sulfonic acid?
2-methyl-1H-pyridine-2-sulfonic acid has a molecular weight of 175.21 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-pyridine-2-sulfonic acid is sourced from PubChem (CID 53429556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).