2-[di(propan-2-yl)amino]ethanesulfonic acid

C8H19NO3S — CID 14782796

IUPAC2-[di(propan-2-yl)amino]ethanesulfonic acid
SMILESCC(C)N(CCS(=O)(=O)O)C(C)C
InChIInChI=1S/C8H19NO3S/c1-7(2)9(8(3)4)5-6-13(10,11)12/h7-8H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyUPHBQDNBVWTEQW-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.99
Rot. Bonds5

About 2-[di(propan-2-yl)amino]ethanesulfonic acid

2-[di(propan-2-yl)amino]ethanesulfonic acid (PubChem CID 14782796) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethanesulfonic acid
PubChem CID14782796
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name2-[di(propan-2-yl)amino]ethanesulfonic acid
SMILESCC(C)N(CCS(=O)(=O)O)C(C)C
InChIInChI=1S/C8H19NO3S/c1-7(2)9(8(3)4)5-6-13(10,11)12/h7-8H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyUPHBQDNBVWTEQW-UHFFFAOYSA-N
XLogP0.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[di(propan-2-yl)amino]ethanesulfonic acid?
The IUPAC name of 2-[di(propan-2-yl)amino]ethanesulfonic acid (CID 14782796) is 2-[di(propan-2-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethanesulfonic acid is CC(C)N(CCS(=O)(=O)O)C(C)C.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethanesulfonic acid?
The InChIKey is UPHBQDNBVWTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-7(2)9(8(3)4)5-6-13(10,11)12/h7-8H,5-6H2,1-4H3,(H,10,11,12).
What are the key properties of 2-[di(propan-2-yl)amino]ethanesulfonic acid?
2-[di(propan-2-yl)amino]ethanesulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 14782796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).