trihydroxymethanesulfonate

CH3O6S- — CID 58933212

IUPACtrihydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)(O)O
InChIInChI=1S/CH4O6S/c2-1(3,4)8(5,6)7/h2-4H,(H,5,6,7)/p-1
InChIKeyGVODCBKCGRBGLH-UHFFFAOYSA-M
MW143.10 g/mol
LogP-2.88
Rot. Bonds1

About trihydroxymethanesulfonate

trihydroxymethanesulfonate (PubChem CID 58933212) has the molecular formula CH3O6S- and a molecular weight of 143.10 g/mol. Its IUPAC name is trihydroxymethanesulfonate.

Molecular Properties

Compound Nametrihydroxymethanesulfonate
PubChem CID58933212
Molecular FormulaCH3O6S-
Molecular Weight143.10 g/mol
Exact Mass142.97
IUPAC Nametrihydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)(O)O
InChIInChI=1S/CH4O6S/c2-1(3,4)8(5,6)7/h2-4H,(H,5,6,7)/p-1
InChIKeyGVODCBKCGRBGLH-UHFFFAOYSA-M
XLogP-2.88
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 5-2.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate
CID 23533129
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
lanthanum(3+);tris(trifluoromethanesulfonate);hydrate
CID 71311383
oxygen(2-);bis(trifluoromethanesulfonate);zirconium(4+)
CID 24866233
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
erbium(3+);tris(trifluoromethanesulfonate);hydrate
CID 141284699
lanthanum(3+);trifluoromethanesulfonate;hydrate
CID 22625223
scandium(3+);tris(trifluoromethanesulfonate);hydrate
CID 134128705

Frequently Asked Questions

What is the IUPAC name of trihydroxymethanesulfonate?
The IUPAC name of trihydroxymethanesulfonate (CID 58933212) is trihydroxymethanesulfonate.
What is the SMILES notation for trihydroxymethanesulfonate?
The canonical SMILES for trihydroxymethanesulfonate is O=S(=O)([O-])C(O)(O)O.
What is the InChIKey of trihydroxymethanesulfonate?
The InChIKey is GVODCBKCGRBGLH-UHFFFAOYSA-M. The full InChI is InChI=1S/CH4O6S/c2-1(3,4)8(5,6)7/h2-4H,(H,5,6,7)/p-1.
What are the key properties of trihydroxymethanesulfonate?
trihydroxymethanesulfonate has a molecular weight of 143.10 g/mol, XLogP of -2.88, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxymethanesulfonate is sourced from PubChem (CID 58933212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).