(2-propan-2-ylcyclohexyl)sulfamic acid

C9H19NO3S — CID 13115373

IUPAC(2-propan-2-ylcyclohexyl)sulfamic acid
SMILESCC(C)C1CCCCC1NS(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-7(2)8-5-3-4-6-9(8)10-14(11,12)13/h7-10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyVAGIGKSDVAEJIH-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.59
Rot. Bonds3

About (2-propan-2-ylcyclohexyl)sulfamic acid

(2-propan-2-ylcyclohexyl)sulfamic acid (PubChem CID 13115373) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is (2-propan-2-ylcyclohexyl)sulfamic acid.

Molecular Properties

Compound Name(2-propan-2-ylcyclohexyl)sulfamic acid
PubChem CID13115373
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name(2-propan-2-ylcyclohexyl)sulfamic acid
SMILESCC(C)C1CCCCC1NS(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-7(2)8-5-3-4-6-9(8)10-14(11,12)13/h7-10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyVAGIGKSDVAEJIH-UHFFFAOYSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.59
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 (2-propan-2-ylcyclohexyl)sulfamic acid?
The IUPAC name of (2-propan-2-ylcyclohexyl)sulfamic acid (CID 13115373) is (2-propan-2-ylcyclohexyl)sulfamic acid.
What is the SMILES notation for (2-propan-2-ylcyclohexyl)sulfamic acid?
The canonical SMILES for (2-propan-2-ylcyclohexyl)sulfamic acid is CC(C)C1CCCCC1NS(=O)(=O)O.
What is the InChIKey of (2-propan-2-ylcyclohexyl)sulfamic acid?
The InChIKey is VAGIGKSDVAEJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-7(2)8-5-3-4-6-9(8)10-14(11,12)13/h7-10H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of (2-propan-2-ylcyclohexyl)sulfamic acid?
(2-propan-2-ylcyclohexyl)sulfamic acid has a molecular weight of 221.32 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylcyclohexyl)sulfamic acid is sourced from PubChem (CID 13115373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).