2,2-dimethylpropyl 2-(methylamino)ethanesulfonate

C8H19NO3S — CID 86693900

IUPAC2,2-dimethylpropyl 2-(methylamino)ethanesulfonate
SMILESCNCCS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C8H19NO3S/c1-8(2,3)7-12-13(10,11)6-5-9-4/h9H,5-7H2,1-4H3
InChIKeyRSRHSTNNKNVUBJ-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.60
Rot. Bonds5

About 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate

2,2-dimethylpropyl 2-(methylamino)ethanesulfonate (PubChem CID 86693900) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-(methylamino)ethanesulfonate
PubChem CID86693900
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name2,2-dimethylpropyl 2-(methylamino)ethanesulfonate
SMILESCNCCS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C8H19NO3S/c1-8(2,3)7-12-13(10,11)6-5-9-4/h9H,5-7H2,1-4H3
InChIKeyRSRHSTNNKNVUBJ-UHFFFAOYSA-N
XLogP0.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate?
The IUPAC name of 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate (CID 86693900) is 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate is CNCCS(=O)(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate?
The InChIKey is RSRHSTNNKNVUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-8(2,3)7-12-13(10,11)6-5-9-4/h9H,5-7H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate?
2,2-dimethylpropyl 2-(methylamino)ethanesulfonate has a molecular weight of 209.31 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-(methylamino)ethanesulfonate is sourced from PubChem (CID 86693900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).