tert-butyl(phenyl)sulfamic acid

C10H15NO3S — CID 141481050

IUPACtert-butyl(phenyl)sulfamic acid
SMILESCC(C)(C)N(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H15NO3S/c1-10(2,3)11(15(12,13)14)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13,14)
InChIKeyZTTYUVPFDDJPDC-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl(phenyl)sulfamic acid

tert-butyl(phenyl)sulfamic acid (PubChem CID 141481050) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is tert-butyl(phenyl)sulfamic acid.

Molecular Properties

Compound Nametert-butyl(phenyl)sulfamic acid
PubChem CID141481050
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Nametert-butyl(phenyl)sulfamic acid
SMILESCC(C)(C)N(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H15NO3S/c1-10(2,3)11(15(12,13)14)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13,14)
InChIKeyZTTYUVPFDDJPDC-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.09
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 tert-butyl(phenyl)sulfamic acid?
The IUPAC name of tert-butyl(phenyl)sulfamic acid (CID 141481050) is tert-butyl(phenyl)sulfamic acid.
What is the SMILES notation for tert-butyl(phenyl)sulfamic acid?
The canonical SMILES for tert-butyl(phenyl)sulfamic acid is CC(C)(C)N(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of tert-butyl(phenyl)sulfamic acid?
The InChIKey is ZTTYUVPFDDJPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-10(2,3)11(15(12,13)14)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13,14).
What are the key properties of tert-butyl(phenyl)sulfamic acid?
tert-butyl(phenyl)sulfamic acid has a molecular weight of 229.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(phenyl)sulfamic acid is sourced from PubChem (CID 141481050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).