di(propan-2-yl)sulfamic acid

C6H15NO3S — CID 21248676

IUPACdi(propan-2-yl)sulfamic acid
SMILESCC(C)N(C(C)C)S(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-5(2)7(6(3)4)11(8,9)10/h5-6H,1-4H3,(H,8,9,10)
InChIKeyXLMFKDXFMPYCFN-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.91
Rot. Bonds3

About di(propan-2-yl)sulfamic acid

di(propan-2-yl)sulfamic acid (PubChem CID 21248676) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is di(propan-2-yl)sulfamic acid.

Molecular Properties

Compound Namedi(propan-2-yl)sulfamic acid
PubChem CID21248676
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Namedi(propan-2-yl)sulfamic acid
SMILESCC(C)N(C(C)C)S(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-5(2)7(6(3)4)11(8,9)10/h5-6H,1-4H3,(H,8,9,10)
InChIKeyXLMFKDXFMPYCFN-UHFFFAOYSA-N
XLogP0.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.91
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 di(propan-2-yl)sulfamic acid?
The IUPAC name of di(propan-2-yl)sulfamic acid (CID 21248676) is di(propan-2-yl)sulfamic acid.
What is the SMILES notation for di(propan-2-yl)sulfamic acid?
The canonical SMILES for di(propan-2-yl)sulfamic acid is CC(C)N(C(C)C)S(=O)(=O)O.
What is the InChIKey of di(propan-2-yl)sulfamic acid?
The InChIKey is XLMFKDXFMPYCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-5(2)7(6(3)4)11(8,9)10/h5-6H,1-4H3,(H,8,9,10).
What are the key properties of di(propan-2-yl)sulfamic acid?
di(propan-2-yl)sulfamic acid has a molecular weight of 181.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yl)sulfamic acid is sourced from PubChem (CID 21248676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).