2-methylpropyl 3-aminopropane-1-sulfonate

C7H17NO3S — CID 59771466

IUPAC2-methylpropyl 3-aminopropane-1-sulfonate
SMILESCC(C)COS(=O)(=O)CCCN
InChIInChI=1S/C7H17NO3S/c1-7(2)6-11-12(9,10)5-3-4-8/h7H,3-6,8H2,1-2H3
InChIKeyBJPJLXCZCDLRRY-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.34
Rot. Bonds6

About 2-methylpropyl 3-aminopropane-1-sulfonate

2-methylpropyl 3-aminopropane-1-sulfonate (PubChem CID 59771466) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 2-methylpropyl 3-aminopropane-1-sulfonate.

Molecular Properties

Compound Name2-methylpropyl 3-aminopropane-1-sulfonate
PubChem CID59771466
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name2-methylpropyl 3-aminopropane-1-sulfonate
SMILESCC(C)COS(=O)(=O)CCCN
InChIInChI=1S/C7H17NO3S/c1-7(2)6-11-12(9,10)5-3-4-8/h7H,3-6,8H2,1-2H3
InChIKeyBJPJLXCZCDLRRY-UHFFFAOYSA-N
XLogP0.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-aminopropane-1-sulfonate?
The IUPAC name of 2-methylpropyl 3-aminopropane-1-sulfonate (CID 59771466) is 2-methylpropyl 3-aminopropane-1-sulfonate.
What is the SMILES notation for 2-methylpropyl 3-aminopropane-1-sulfonate?
The canonical SMILES for 2-methylpropyl 3-aminopropane-1-sulfonate is CC(C)COS(=O)(=O)CCCN.
What is the InChIKey of 2-methylpropyl 3-aminopropane-1-sulfonate?
The InChIKey is BJPJLXCZCDLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-7(2)6-11-12(9,10)5-3-4-8/h7H,3-6,8H2,1-2H3.
What are the key properties of 2-methylpropyl 3-aminopropane-1-sulfonate?
2-methylpropyl 3-aminopropane-1-sulfonate has a molecular weight of 195.28 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-aminopropane-1-sulfonate is sourced from PubChem (CID 59771466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).