hydroxymethanesulfonate

CH3O4S- — CID 4051541

IUPAChydroxymethanesulfonate
SMILESO=S(=O)([O-])CO
InChIInChI=1S/CH4O4S/c2-1-6(3,4)5/h2H,1H2,(H,3,4,5)/p-1
InChIKeyDETXZQGDWUJKMO-UHFFFAOYSA-M
MW111.10 g/mol
LogP-1.52
Rot. Bonds1

About hydroxymethanesulfonate

hydroxymethanesulfonate (PubChem CID 4051541) has the molecular formula CH3O4S- and a molecular weight of 111.10 g/mol. Its IUPAC name is hydroxymethanesulfonate.

Molecular Properties

Compound Namehydroxymethanesulfonate
PubChem CID4051541
Molecular FormulaCH3O4S-
Molecular Weight111.10 g/mol
Exact Mass110.98
IUPAC Namehydroxymethanesulfonate
SMILESO=S(=O)([O-])CO
InChIInChI=1S/CH4O4S/c2-1-6(3,4)5/h2H,1H2,(H,3,4,5)/p-1
InChIKeyDETXZQGDWUJKMO-UHFFFAOYSA-M
XLogP-1.52
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxymethanesulfonate?
The IUPAC name of hydroxymethanesulfonate (CID 4051541) is hydroxymethanesulfonate.
What is the SMILES notation for hydroxymethanesulfonate?
The canonical SMILES for hydroxymethanesulfonate is O=S(=O)([O-])CO.
What is the InChIKey of hydroxymethanesulfonate?
The InChIKey is DETXZQGDWUJKMO-UHFFFAOYSA-M. The full InChI is InChI=1S/CH4O4S/c2-1-6(3,4)5/h2H,1H2,(H,3,4,5)/p-1.
What are the key properties of hydroxymethanesulfonate?
hydroxymethanesulfonate has a molecular weight of 111.10 g/mol, XLogP of -1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethanesulfonate is sourced from PubChem (CID 4051541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).