4-methylpentan-2-ylsulfamic acid

C6H15NO3S — CID 20542131

IUPAC4-methylpentan-2-ylsulfamic acid
SMILESCC(C)CC(C)NS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-5(2)4-6(3)7-11(8,9)10/h5-7H,4H2,1-3H3,(H,8,9,10)
InChIKeyWROQMMBTZPUVEX-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.81
Rot. Bonds4

About 4-methylpentan-2-ylsulfamic acid

4-methylpentan-2-ylsulfamic acid (PubChem CID 20542131) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-methylpentan-2-ylsulfamic acid.

Molecular Properties

Compound Name4-methylpentan-2-ylsulfamic acid
PubChem CID20542131
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name4-methylpentan-2-ylsulfamic acid
SMILESCC(C)CC(C)NS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-5(2)4-6(3)7-11(8,9)10/h5-7H,4H2,1-3H3,(H,8,9,10)
InChIKeyWROQMMBTZPUVEX-UHFFFAOYSA-N
XLogP0.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-methylpentan-2-ylsulfamic acid?
The IUPAC name of 4-methylpentan-2-ylsulfamic acid (CID 20542131) is 4-methylpentan-2-ylsulfamic acid.
What is the SMILES notation for 4-methylpentan-2-ylsulfamic acid?
The canonical SMILES for 4-methylpentan-2-ylsulfamic acid is CC(C)CC(C)NS(=O)(=O)O.
What is the InChIKey of 4-methylpentan-2-ylsulfamic acid?
The InChIKey is WROQMMBTZPUVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-5(2)4-6(3)7-11(8,9)10/h5-7H,4H2,1-3H3,(H,8,9,10).
What are the key properties of 4-methylpentan-2-ylsulfamic acid?
4-methylpentan-2-ylsulfamic acid has a molecular weight of 181.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-ylsulfamic acid is sourced from PubChem (CID 20542131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).