(3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate

C10H21NO5S — CID 86629062

IUPAC(3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CO
InChIInChI=1S/C10H21NO5S/c1-9(13)11-5-4-6-17(14,15)16-8-10(2,3)7-12/h12H,4-8H2,1-3H3,(H,11,13)
InChIKeyJXLBFWCRXZBPDP-UHFFFAOYSA-N
MW267.35 g/mol
LogP-0.12
Rot. Bonds8

About (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate

(3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate (PubChem CID 86629062) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate
PubChem CID86629062
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CO
InChIInChI=1S/C10H21NO5S/c1-9(13)11-5-4-6-17(14,15)16-8-10(2,3)7-12/h12H,4-8H2,1-3H3,(H,11,13)
InChIKeyJXLBFWCRXZBPDP-UHFFFAOYSA-N
XLogP-0.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate (CID 86629062) is (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)CO.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate?
The InChIKey is JXLBFWCRXZBPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5S/c1-9(13)11-5-4-6-17(14,15)16-8-10(2,3)7-12/h12H,4-8H2,1-3H3,(H,11,13).
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate?
(3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate has a molecular weight of 267.35 g/mol, XLogP of -0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate is sourced from PubChem (CID 86629062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).