butan-2-ylsulfamic acid

C4H11NO3S — CID 20542153

IUPACbutan-2-ylsulfamic acid
SMILESCCC(C)NS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-3-4(2)5-9(6,7)8/h4-5H,3H2,1-2H3,(H,6,7,8)
InChIKeyWPYSBIGHCUQFNK-UHFFFAOYSA-N
MW153.20 g/mol
LogP0.18
Rot. Bonds3

About butan-2-ylsulfamic acid

butan-2-ylsulfamic acid (PubChem CID 20542153) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is butan-2-ylsulfamic acid.

Molecular Properties

Compound Namebutan-2-ylsulfamic acid
PubChem CID20542153
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Namebutan-2-ylsulfamic acid
SMILESCCC(C)NS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-3-4(2)5-9(6,7)8/h4-5H,3H2,1-2H3,(H,6,7,8)
InChIKeyWPYSBIGHCUQFNK-UHFFFAOYSA-N
XLogP0.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butan-2-ylsulfamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-ylsulfamic acid?
The IUPAC name of butan-2-ylsulfamic acid (CID 20542153) is butan-2-ylsulfamic acid.
What is the SMILES notation for butan-2-ylsulfamic acid?
The canonical SMILES for butan-2-ylsulfamic acid is CCC(C)NS(=O)(=O)O.
What is the InChIKey of butan-2-ylsulfamic acid?
The InChIKey is WPYSBIGHCUQFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-3-4(2)5-9(6,7)8/h4-5H,3H2,1-2H3,(H,6,7,8).
What are the key properties of butan-2-ylsulfamic acid?
butan-2-ylsulfamic acid has a molecular weight of 153.20 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylsulfamic acid is sourced from PubChem (CID 20542153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).