methyl(propan-2-yl)sulfamic acid

C4H11NO3S — CID 22636902

IUPACmethyl(propan-2-yl)sulfamic acid
SMILESCC(C)N(C)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-4(2)5(3)9(6,7)8/h4H,1-3H3,(H,6,7,8)
InChIKeyXQXRJQWPEDSTGW-UHFFFAOYSA-N
MW153.20 g/mol
LogP0.13
Rot. Bonds2

About methyl(propan-2-yl)sulfamic acid

methyl(propan-2-yl)sulfamic acid (PubChem CID 22636902) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is methyl(propan-2-yl)sulfamic acid.

Molecular Properties

Compound Namemethyl(propan-2-yl)sulfamic acid
PubChem CID22636902
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Namemethyl(propan-2-yl)sulfamic acid
SMILESCC(C)N(C)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-4(2)5(3)9(6,7)8/h4H,1-3H3,(H,6,7,8)
InChIKeyXQXRJQWPEDSTGW-UHFFFAOYSA-N
XLogP0.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 50.13
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 methyl(propan-2-yl)sulfamic acid?
The IUPAC name of methyl(propan-2-yl)sulfamic acid (CID 22636902) is methyl(propan-2-yl)sulfamic acid.
What is the SMILES notation for methyl(propan-2-yl)sulfamic acid?
The canonical SMILES for methyl(propan-2-yl)sulfamic acid is CC(C)N(C)S(=O)(=O)O.
What is the InChIKey of methyl(propan-2-yl)sulfamic acid?
The InChIKey is XQXRJQWPEDSTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-4(2)5(3)9(6,7)8/h4H,1-3H3,(H,6,7,8).
What are the key properties of methyl(propan-2-yl)sulfamic acid?
methyl(propan-2-yl)sulfamic acid has a molecular weight of 153.20 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(propan-2-yl)sulfamic acid is sourced from PubChem (CID 22636902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).