3,3-dimethylbutyl hydrogen sulfate

C6H14O4S — CID 22662185

IUPAC3,3-dimethylbutyl hydrogen sulfate
SMILESCC(C)(C)CCOS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H,7,8,9)
InChIKeyKOLPSYGFTWHNJZ-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.24
Rot. Bonds3

About 3,3-dimethylbutyl hydrogen sulfate

3,3-dimethylbutyl hydrogen sulfate (PubChem CID 22662185) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3,3-dimethylbutyl hydrogen sulfate.

Molecular Properties

Compound Name3,3-dimethylbutyl hydrogen sulfate
PubChem CID22662185
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name3,3-dimethylbutyl hydrogen sulfate
SMILESCC(C)(C)CCOS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H,7,8,9)
InChIKeyKOLPSYGFTWHNJZ-UHFFFAOYSA-N
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.24
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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Related Compounds

3,3-dimethylbutoxysulfonyloxidanium
CID 59123265
sulfuric acid;2,2,6,6-tetramethylheptane
CID 175200152
propyl hydrogen sulfate;hydrate
CID 88639002
4,4-dimethyldecyl hydrogen sulfate
CID 134206518
2,2,4,4-tetramethylpentyl hydrogen sulfate
CID 121371300
methanamine;propyl hydrogen sulfate
CID 174898654
3-trimethoxysilylpropyl hydrogen sulfate
CID 89396321
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414
acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
CID 173464262
butyl hydrogen sulfate;phosphane
CID 173112718
2-methylsulfanylethyl hydrogen sulfate
CID 59815369

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl hydrogen sulfate?
The IUPAC name of 3,3-dimethylbutyl hydrogen sulfate (CID 22662185) is 3,3-dimethylbutyl hydrogen sulfate.
What is the SMILES notation for 3,3-dimethylbutyl hydrogen sulfate?
The canonical SMILES for 3,3-dimethylbutyl hydrogen sulfate is CC(C)(C)CCOS(=O)(=O)O.
What is the InChIKey of 3,3-dimethylbutyl hydrogen sulfate?
The InChIKey is KOLPSYGFTWHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H,7,8,9).
What are the key properties of 3,3-dimethylbutyl hydrogen sulfate?
3,3-dimethylbutyl hydrogen sulfate has a molecular weight of 182.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl hydrogen sulfate is sourced from PubChem (CID 22662185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).