[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

2-Pyridineethanesulfonic acid
CID 96724
2,6-Dimethylpyridine-3-sulfonic acid
CID 15764224
Pyridine-2-aldoxime ethanesulfonate
CID 114022
Pyridin-2-ylmethanesulfonamide
CID 18680380
1-(3-Sulfonatopropyl)-2-vinylpyridinium
CID 81089
6-Methylpyridine-2-sulfonyl chloride
CID 12295464
2-(Pyridin-2-yl)ethane-1-sulfonamide
CID 18680390
(Pyridin-2-yl)methanesulfonic acid amine
CID 50987279
1-(Pyridin-2-yl)ethane-1-sulfonamide
CID 62085816
2,6-Dimethylpyridine-3-sulfonyl chloride
CID 84071270
2,6-Bis(methylthiomethyl)pyridine
CID 428020
Pyridin-2-ylmethanesulfonyl Chloride
CID 3707521

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).