[3,5-di(propan-2-yl)phenyl]sulfamic acid

C12H19NO3S — CID 57294145

IUPAC[3,5-di(propan-2-yl)phenyl]sulfamic acid
SMILESCC(C)c1cc(NS(=O)(=O)O)cc(C(C)C)c1
InChIInChI=1S/C12H19NO3S/c1-8(2)10-5-11(9(3)4)7-12(6-10)13-17(14,15)16/h5-9,13H,1-4H3,(H,14,15,16)
InChIKeyPCVQXAUFWDYZFL-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.15
Rot. Bonds4

About [3,5-di(propan-2-yl)phenyl]sulfamic acid

[3,5-di(propan-2-yl)phenyl]sulfamic acid (PubChem CID 57294145) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is [3,5-di(propan-2-yl)phenyl]sulfamic acid.

Molecular Properties

Compound Name[3,5-di(propan-2-yl)phenyl]sulfamic acid
PubChem CID57294145
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name[3,5-di(propan-2-yl)phenyl]sulfamic acid
SMILESCC(C)c1cc(NS(=O)(=O)O)cc(C(C)C)c1
InChIInChI=1S/C12H19NO3S/c1-8(2)10-5-11(9(3)4)7-12(6-10)13-17(14,15)16/h5-9,13H,1-4H3,(H,14,15,16)
InChIKeyPCVQXAUFWDYZFL-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3,5-di(propan-2-yl)phenyl]sulfamic 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 [3,5-di(propan-2-yl)phenyl]sulfamic acid?
The IUPAC name of [3,5-di(propan-2-yl)phenyl]sulfamic acid (CID 57294145) is [3,5-di(propan-2-yl)phenyl]sulfamic acid.
What is the SMILES notation for [3,5-di(propan-2-yl)phenyl]sulfamic acid?
The canonical SMILES for [3,5-di(propan-2-yl)phenyl]sulfamic acid is CC(C)c1cc(NS(=O)(=O)O)cc(C(C)C)c1.
What is the InChIKey of [3,5-di(propan-2-yl)phenyl]sulfamic acid?
The InChIKey is PCVQXAUFWDYZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8(2)10-5-11(9(3)4)7-12(6-10)13-17(14,15)16/h5-9,13H,1-4H3,(H,14,15,16).
What are the key properties of [3,5-di(propan-2-yl)phenyl]sulfamic acid?
[3,5-di(propan-2-yl)phenyl]sulfamic acid has a molecular weight of 257.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-di(propan-2-yl)phenyl]sulfamic acid is sourced from PubChem (CID 57294145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).