ethyl(propan-2-yl)sulfamic acid

C5H13NO3S — CID 86123891

IUPACethyl(propan-2-yl)sulfamic acid
SMILESCCN(C(C)C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-4-6(5(2)3)10(7,8)9/h5H,4H2,1-3H3,(H,7,8,9)
InChIKeyYWOWXQBQOPMDQJ-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.52
Rot. Bonds3

About ethyl(propan-2-yl)sulfamic acid

ethyl(propan-2-yl)sulfamic acid (PubChem CID 86123891) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is ethyl(propan-2-yl)sulfamic acid.

Molecular Properties

Compound Nameethyl(propan-2-yl)sulfamic acid
PubChem CID86123891
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Nameethyl(propan-2-yl)sulfamic acid
SMILESCCN(C(C)C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-4-6(5(2)3)10(7,8)9/h5H,4H2,1-3H3,(H,7,8,9)
InChIKeyYWOWXQBQOPMDQJ-UHFFFAOYSA-N
XLogP0.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.52
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 ethyl(propan-2-yl)sulfamic acid?
The IUPAC name of ethyl(propan-2-yl)sulfamic acid (CID 86123891) is ethyl(propan-2-yl)sulfamic acid.
What is the SMILES notation for ethyl(propan-2-yl)sulfamic acid?
The canonical SMILES for ethyl(propan-2-yl)sulfamic acid is CCN(C(C)C)S(=O)(=O)O.
What is the InChIKey of ethyl(propan-2-yl)sulfamic acid?
The InChIKey is YWOWXQBQOPMDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-4-6(5(2)3)10(7,8)9/h5H,4H2,1-3H3,(H,7,8,9).
What are the key properties of ethyl(propan-2-yl)sulfamic acid?
ethyl(propan-2-yl)sulfamic acid has a molecular weight of 167.23 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(propan-2-yl)sulfamic acid is sourced from PubChem (CID 86123891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).