2-[di(propan-2-yl)amino]ethanesulfonate

C8H18NO3S- — CID 20663011

IUPAC2-[di(propan-2-yl)amino]ethanesulfonate
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)/p-1
InChIKeyUPHBQDNBVWTEQW-UHFFFAOYSA-M
MW208.30 g/mol
LogP0.65
Rot. Bonds5

About 2-[di(propan-2-yl)amino]ethanesulfonate

2-[di(propan-2-yl)amino]ethanesulfonate (PubChem CID 20663011) has the molecular formula C8H18NO3S- and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethanesulfonate
PubChem CID20663011
Molecular FormulaC8H18NO3S-
Molecular Weight208.30 g/mol
Exact Mass208.10
IUPAC Name2-[di(propan-2-yl)amino]ethanesulfonate
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)/p-1
InChIKeyUPHBQDNBVWTEQW-UHFFFAOYSA-M
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]ethanesulfonate?
The IUPAC name of 2-[di(propan-2-yl)amino]ethanesulfonate (CID 20663011) is 2-[di(propan-2-yl)amino]ethanesulfonate.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethanesulfonate?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethanesulfonate is CC(C)N(CCS(=O)(=O)[O-])C(C)C.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethanesulfonate?
The InChIKey is UPHBQDNBVWTEQW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[di(propan-2-yl)amino]ethanesulfonate?
2-[di(propan-2-yl)amino]ethanesulfonate has a molecular weight of 208.30 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethanesulfonate is sourced from PubChem (CID 20663011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).