(2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid

C9H13NO7S2 — CID 20562308

IUPAC(2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid
SMILESCc1c(CS(=O)(=O)O)c(O)n(C)c(=O)c1S(C)(=O)=O
InChIInChI=1S/C9H13NO7S2/c1-5-6(4-19(15,16)17)8(11)10(2)9(12)7(5)18(3,13)14/h11H,4H2,1-3H3,(H,15,16,17)
InChIKeyGXDVPTHXMBWOGB-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.81
Rot. Bonds3

About (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid

(2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid (PubChem CID 20562308) has the molecular formula C9H13NO7S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Name(2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid
PubChem CID20562308
Molecular FormulaC9H13NO7S2
Molecular Weight311.34 g/mol
Exact Mass311.01
IUPAC Name(2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid
SMILESCc1c(CS(=O)(=O)O)c(O)n(C)c(=O)c1S(C)(=O)=O
InChIInChI=1S/C9H13NO7S2/c1-5-6(4-19(15,16)17)8(11)10(2)9(12)7(5)18(3,13)14/h11H,4H2,1-3H3,(H,15,16,17)
InChIKeyGXDVPTHXMBWOGB-UHFFFAOYSA-N
XLogP-0.81
TPSA130.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
CID 139891634
(3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid
CID 167660292
[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid
CID 71368160
3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid
CID 174892000
(3-hydroxy-2-methylsulfonylphenyl)methanesulfonyl chloride
CID 117458220
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 136903509
1,3,4,5-tetramethylpyrrol-2-ol
CID 174432081
4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol
CID 18956864
(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane
CID 174514147
CID 157318838
CID 157318838
3-amino-6-hydroxy-1,5-dimethylpyrimidine-2,4-dione
CID 144981895
4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid
CID 137380170

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid?
The IUPAC name of (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid (CID 20562308) is (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid.
What is the SMILES notation for (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid?
The canonical SMILES for (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid is Cc1c(CS(=O)(=O)O)c(O)n(C)c(=O)c1S(C)(=O)=O.
What is the InChIKey of (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid?
The InChIKey is GXDVPTHXMBWOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO7S2/c1-5-6(4-19(15,16)17)8(11)10(2)9(12)7(5)18(3,13)14/h11H,4H2,1-3H3,(H,15,16,17).
What are the key properties of (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid?
(2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid has a molecular weight of 311.34 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 20562308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).