3-methylhexan-3-ylsulfamic acid

C7H17NO3S — CID 89378988

IUPAC3-methylhexan-3-ylsulfamic acid
SMILESCCCC(C)(CC)NS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-4-6-7(3,5-2)8-12(9,10)11/h8H,4-6H2,1-3H3,(H,9,10,11)
InChIKeyNKHBCYFRVXLSOG-UHFFFAOYSA-N
MW195.28 g/mol
LogP1.35
Rot. Bonds5

About 3-methylhexan-3-ylsulfamic acid

3-methylhexan-3-ylsulfamic acid (PubChem CID 89378988) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-methylhexan-3-ylsulfamic acid.

Molecular Properties

Compound Name3-methylhexan-3-ylsulfamic acid
PubChem CID89378988
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name3-methylhexan-3-ylsulfamic acid
SMILESCCCC(C)(CC)NS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-4-6-7(3,5-2)8-12(9,10)11/h8H,4-6H2,1-3H3,(H,9,10,11)
InChIKeyNKHBCYFRVXLSOG-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylhexan-3-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 3-methylhexan-3-ylsulfamic acid?
The IUPAC name of 3-methylhexan-3-ylsulfamic acid (CID 89378988) is 3-methylhexan-3-ylsulfamic acid.
What is the SMILES notation for 3-methylhexan-3-ylsulfamic acid?
The canonical SMILES for 3-methylhexan-3-ylsulfamic acid is CCCC(C)(CC)NS(=O)(=O)O.
What is the InChIKey of 3-methylhexan-3-ylsulfamic acid?
The InChIKey is NKHBCYFRVXLSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-4-6-7(3,5-2)8-12(9,10)11/h8H,4-6H2,1-3H3,(H,9,10,11).
What are the key properties of 3-methylhexan-3-ylsulfamic acid?
3-methylhexan-3-ylsulfamic acid has a molecular weight of 195.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexan-3-ylsulfamic acid is sourced from PubChem (CID 89378988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).