2-methyl-2-(2-methylbutylamino)propane-1-sulfonate

C9H20NO3S- — CID 58435881

IUPAC2-methyl-2-(2-methylbutylamino)propane-1-sulfonate
SMILESCCC(C)CNC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO3S/c1-5-8(2)6-10-9(3,4)7-14(11,12)13/h8,10H,5-7H2,1-4H3,(H,11,12,13)/p-1
InChIKeyQJLLCZQUSKMXMP-UHFFFAOYSA-M
MW222.33 g/mol
LogP0.95
Rot. Bonds6

About 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate

2-methyl-2-(2-methylbutylamino)propane-1-sulfonate (PubChem CID 58435881) has the molecular formula C9H20NO3S- and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-(2-methylbutylamino)propane-1-sulfonate
PubChem CID58435881
Molecular FormulaC9H20NO3S-
Molecular Weight222.33 g/mol
Exact Mass222.12
IUPAC Name2-methyl-2-(2-methylbutylamino)propane-1-sulfonate
SMILESCCC(C)CNC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO3S/c1-5-8(2)6-10-9(3,4)7-14(11,12)13/h8,10H,5-7H2,1-4H3,(H,11,12,13)/p-1
InChIKeyQJLLCZQUSKMXMP-UHFFFAOYSA-M
XLogP0.95
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.95
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 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate?
The IUPAC name of 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate (CID 58435881) is 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate?
The canonical SMILES for 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate is CCC(C)CNC(C)(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate?
The InChIKey is QJLLCZQUSKMXMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO3S/c1-5-8(2)6-10-9(3,4)7-14(11,12)13/h8,10H,5-7H2,1-4H3,(H,11,12,13)/p-1.
What are the key properties of 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate?
2-methyl-2-(2-methylbutylamino)propane-1-sulfonate has a molecular weight of 222.33 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylbutylamino)propane-1-sulfonate is sourced from PubChem (CID 58435881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).