trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate

C5H9Na3O9S3 — CID 59771548

IUPACtrisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
SMILESCC(CS(=O)(=O)[O-])(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H12O9S3.3Na/c1-5(2-15(6,7)8,3-16(9,10)11)4-17(12,13)14;;;/h2-4H2,1H3,(H,6,7,8)(H,9,10,11)(H,12,13,14);;;/q;3*+1/p-3
InChIKeyZZLKZUQOFMOGCF-UHFFFAOYSA-K
MW378.29 g/mol
LogP-11.36
Rot. Bonds6

About trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate

trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate (PubChem CID 59771548) has the molecular formula C5H9Na3O9S3 and a molecular weight of 378.29 g/mol. Its IUPAC name is trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate.

Molecular Properties

Compound Nametrisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
PubChem CID59771548
Molecular FormulaC5H9Na3O9S3
Molecular Weight378.29 g/mol
Exact Mass377.91
IUPAC Nametrisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
SMILESCC(CS(=O)(=O)[O-])(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H12O9S3.3Na/c1-5(2-15(6,7)8,3-16(9,10)11)4-17(12,13)14;;;/h2-4H2,1H3,(H,6,7,8)(H,9,10,11)(H,12,13,14);;;/q;3*+1/p-3
InChIKeyZZLKZUQOFMOGCF-UHFFFAOYSA-K
XLogP-11.36
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 5-11.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-sulfanylpropane-1-sulfonate
CID 140801867
sodium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140205
lithium 2-chloro-2-hydroxypropane-1-sulfonate
CID 172700997
sodium;ethanesulfonate;hydrate
CID 23680479
potassium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140204
trisodium;tris((tert-butylamino)methanesulfonate)
CID 141165916
disodium;propane-1,2-disulfonate
CID 23131501
sodium 2-methylbutane-2-sulfonate
CID 175907175
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
ethanesulfonate;ruthenium(3+)
CID 139771626
copper(1+);ethanesulfonate
CID 175365539
sodium 1,1-dibromoethanesulfonate
CID 23713258

Frequently Asked Questions

What is the IUPAC name of trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate?
The IUPAC name of trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate (CID 59771548) is trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate.
What is the SMILES notation for trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate?
The canonical SMILES for trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate is CC(CS(=O)(=O)[O-])(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate?
The InChIKey is ZZLKZUQOFMOGCF-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H12O9S3.3Na/c1-5(2-15(6,7)8,3-16(9,10)11)4-17(12,13)14;;;/h2-4H2,1H3,(H,6,7,8)(H,9,10,11)(H,12,13,14);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate?
trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate has a molecular weight of 378.29 g/mol, XLogP of -11.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate is sourced from PubChem (CID 59771548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).