[6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid

C7H9NO6S2 — CID 118861855

IUPAC[6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1cccc(CS(=O)(=O)O)n1
InChIInChI=1S/C7H9NO6S2/c9-15(10,11)4-6-2-1-3-7(8-6)5-16(12,13)14/h1-3H,4-5H2,(H,9,10,11)(H,12,13,14)
InChIKeyDOKKLIUTUROGPS-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.14
Rot. Bonds4

About [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid

[6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid (PubChem CID 118861855) has the molecular formula C7H9NO6S2 and a molecular weight of 267.28 g/mol. Its IUPAC name is [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid.

Molecular Properties

Compound Name[6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid
PubChem CID118861855
Molecular FormulaC7H9NO6S2
Molecular Weight267.28 g/mol
Exact Mass266.99
IUPAC Name[6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1cccc(CS(=O)(=O)O)n1
InChIInChI=1S/C7H9NO6S2/c9-15(10,11)4-6-2-1-3-7(8-6)5-16(12,13)14/h1-3H,4-5H2,(H,9,10,11)(H,12,13,14)
InChIKeyDOKKLIUTUROGPS-UHFFFAOYSA-N
XLogP-0.14
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium 6-(sulfomethyl)pyridine-2-carboxylate
CID 102529660
3-[6-(2-carboxyethyl)-2-pyridinyl]propanoic acid
CID 22717208
alumane;phenylmethanesulfonic acid
CID 174435213
phenylmethanesulfonic acid;phosphane
CID 173374603
azulen-6-ylmethanesulfonic acid
CID 150416907
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid
CID 106903821
(3-hydroxy-2-pyridinyl)methanesulfonic acid
CID 22931545
(6-methoxy-2-pyridinyl)methanesulfonamide
CID 63984915
2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid
CID 79268059
1-[(6-bromo-2-pyridinyl)methylsulfonyl]-2-methylpropan-2-ol
CID 59525584
[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid
CID 71368160

Frequently Asked Questions

What is the IUPAC name of [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid?
The IUPAC name of [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid (CID 118861855) is [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid.
What is the SMILES notation for [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid?
The canonical SMILES for [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid is O=S(=O)(O)Cc1cccc(CS(=O)(=O)O)n1.
What is the InChIKey of [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid?
The InChIKey is DOKKLIUTUROGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO6S2/c9-15(10,11)4-6-2-1-3-7(8-6)5-16(12,13)14/h1-3H,4-5H2,(H,9,10,11)(H,12,13,14).
What are the key properties of [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid?
[6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid has a molecular weight of 267.28 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(sulfomethyl)-2-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 118861855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).