trisodium;tris((tert-butylamino)methanesulfonate)

C15H36N3Na3O9S3 — CID 141165916

IUPACtrisodium;tris((tert-butylamino)methanesulfonate)
SMILESCC(C)(C)NCS(=O)(=O)[O-].CC(C)(C)NCS(=O)(=O)[O-].CC(C)(C)NCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/3C5H13NO3S.3Na/c3*1-5(2,3)6-4-10(7,8)9;;;/h3*6H,4H2,1-3H3,(H,7,8,9);;;/q;;;3*+1/p-3
InChIKeyNJIBSXCEOBLQGL-UHFFFAOYSA-K
MW567.64 g/mol
LogP-9.36
Rot. Bonds6

About trisodium;tris((tert-butylamino)methanesulfonate)

trisodium;tris((tert-butylamino)methanesulfonate) (PubChem CID 141165916) has the molecular formula C15H36N3Na3O9S3 and a molecular weight of 567.64 g/mol. Its IUPAC name is trisodium;tris((tert-butylamino)methanesulfonate).

Molecular Properties

Compound Nametrisodium;tris((tert-butylamino)methanesulfonate)
PubChem CID141165916
Molecular FormulaC15H36N3Na3O9S3
Molecular Weight567.64 g/mol
Exact Mass567.13
IUPAC Nametrisodium;tris((tert-butylamino)methanesulfonate)
SMILESCC(C)(C)NCS(=O)(=O)[O-].CC(C)(C)NCS(=O)(=O)[O-].CC(C)(C)NCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/3C5H13NO3S.3Na/c3*1-5(2,3)6-4-10(7,8)9;;;/h3*6H,4H2,1-3H3,(H,7,8,9);;;/q;;;3*+1/p-3
InChIKeyNJIBSXCEOBLQGL-UHFFFAOYSA-K
XLogP-9.36
TPSA207.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 5-9.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze trisodium;tris((tert-butylamino)methanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
CID 59771548
[[2-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]amino]methanesulfonate
CID 167383599
sodium;bicyclo[3.1.0]hexan-3-amine;2-(tert-butylamino)ethanesulfonate
CID 175597006
sodium (2-methylpropylamino)methanesulfonate
CID 55252891
sodium;ethanesulfonate;hydrate
CID 23680479
azanium N-tert-butylsulfamate
CID 87696521
sodium 2-methylbutane-2-sulfonate
CID 175907175
2-methyl-2-sulfanylpropane-1-sulfonate
CID 140801867
copper(1+);ethanesulfonate
CID 175365539
ethanesulfonate;ruthenium(3+)
CID 139771626
sodium 1,1-dibromoethanesulfonate
CID 23713258
CID 87664678
CID 87664678

Frequently Asked Questions

What is the IUPAC name of trisodium;tris((tert-butylamino)methanesulfonate)?
The IUPAC name of trisodium;tris((tert-butylamino)methanesulfonate) (CID 141165916) is trisodium;tris((tert-butylamino)methanesulfonate).
What is the SMILES notation for trisodium;tris((tert-butylamino)methanesulfonate)?
The canonical SMILES for trisodium;tris((tert-butylamino)methanesulfonate) is CC(C)(C)NCS(=O)(=O)[O-].CC(C)(C)NCS(=O)(=O)[O-].CC(C)(C)NCS(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris((tert-butylamino)methanesulfonate)?
The InChIKey is NJIBSXCEOBLQGL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H13NO3S.3Na/c3*1-5(2,3)6-4-10(7,8)9;;;/h3*6H,4H2,1-3H3,(H,7,8,9);;;/q;;;3*+1/p-3.
What are the key properties of trisodium;tris((tert-butylamino)methanesulfonate)?
trisodium;tris((tert-butylamino)methanesulfonate) has a molecular weight of 567.64 g/mol, XLogP of -9.36, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris((tert-butylamino)methanesulfonate) is sourced from PubChem (CID 141165916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).