2-hydroxy-4,4-dimethylpentane-1-sulfonate

C7H15O4S- — CID 20749602

IUPAC2-hydroxy-4,4-dimethylpentane-1-sulfonate
SMILESCC(C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S/c1-7(2,3)4-6(8)5-12(9,10)11/h6,8H,4-5H2,1-3H3,(H,9,10,11)/p-1
InChIKeyBJUUGGIREVLSGJ-UHFFFAOYSA-M
MW195.26 g/mol
LogP0.33
Rot. Bonds3

About 2-hydroxy-4,4-dimethylpentane-1-sulfonate

2-hydroxy-4,4-dimethylpentane-1-sulfonate (PubChem CID 20749602) has the molecular formula C7H15O4S- and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-hydroxy-4,4-dimethylpentane-1-sulfonate.

Molecular Properties

Compound Name2-hydroxy-4,4-dimethylpentane-1-sulfonate
PubChem CID20749602
Molecular FormulaC7H15O4S-
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Name2-hydroxy-4,4-dimethylpentane-1-sulfonate
SMILESCC(C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S/c1-7(2,3)4-6(8)5-12(9,10)11/h6,8H,4-5H2,1-3H3,(H,9,10,11)/p-1
InChIKeyBJUUGGIREVLSGJ-UHFFFAOYSA-M
XLogP0.33
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
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-hydroxy-4,4-dimethylpentane-1-sulfonate?
The IUPAC name of 2-hydroxy-4,4-dimethylpentane-1-sulfonate (CID 20749602) is 2-hydroxy-4,4-dimethylpentane-1-sulfonate.
What is the SMILES notation for 2-hydroxy-4,4-dimethylpentane-1-sulfonate?
The canonical SMILES for 2-hydroxy-4,4-dimethylpentane-1-sulfonate is CC(C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxy-4,4-dimethylpentane-1-sulfonate?
The InChIKey is BJUUGGIREVLSGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O4S/c1-7(2,3)4-6(8)5-12(9,10)11/h6,8H,4-5H2,1-3H3,(H,9,10,11)/p-1.
What are the key properties of 2-hydroxy-4,4-dimethylpentane-1-sulfonate?
2-hydroxy-4,4-dimethylpentane-1-sulfonate has a molecular weight of 195.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,4-dimethylpentane-1-sulfonate is sourced from PubChem (CID 20749602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).