butyl(methyl)sulfamic acid

C5H13NO3S — CID 23332141

IUPACbutyl(methyl)sulfamic acid
SMILESCCCCN(C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-3-4-5-6(2)10(7,8)9/h3-5H2,1-2H3,(H,7,8,9)
InChIKeyITNBCZCFMYOXMM-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.52
Rot. Bonds4

About butyl(methyl)sulfamic acid

butyl(methyl)sulfamic acid (PubChem CID 23332141) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is butyl(methyl)sulfamic acid.

Molecular Properties

Compound Namebutyl(methyl)sulfamic acid
PubChem CID23332141
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Namebutyl(methyl)sulfamic acid
SMILESCCCCN(C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-3-4-5-6(2)10(7,8)9/h3-5H2,1-2H3,(H,7,8,9)
InChIKeyITNBCZCFMYOXMM-UHFFFAOYSA-N
XLogP0.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.52
H-Bond Donors ≤ 51
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 butyl(methyl)sulfamic acid?
The IUPAC name of butyl(methyl)sulfamic acid (CID 23332141) is butyl(methyl)sulfamic acid.
What is the SMILES notation for butyl(methyl)sulfamic acid?
The canonical SMILES for butyl(methyl)sulfamic acid is CCCCN(C)S(=O)(=O)O.
What is the InChIKey of butyl(methyl)sulfamic acid?
The InChIKey is ITNBCZCFMYOXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-3-4-5-6(2)10(7,8)9/h3-5H2,1-2H3,(H,7,8,9).
What are the key properties of butyl(methyl)sulfamic acid?
butyl(methyl)sulfamic acid has a molecular weight of 167.23 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(methyl)sulfamic acid is sourced from PubChem (CID 23332141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).