3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate

C9H17O5S- — CID 23554030

IUPAC3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H18O5S/c1-4-9(2,3)8(10)14-6-5-7-15(11,12)13/h4-7H2,1-3H3,(H,11,12,13)/p-1
InChIKeyJNUKGRHBAOUGAI-UHFFFAOYSA-M
MW237.30 g/mol
LogP0.90
Rot. Bonds6

About 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate

3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate (PubChem CID 23554030) has the molecular formula C9H17O5S- and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate
PubChem CID23554030
Molecular FormulaC9H17O5S-
Molecular Weight237.30 g/mol
Exact Mass237.08
IUPAC Name3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H18O5S/c1-4-9(2,3)8(10)14-6-5-7-15(11,12)13/h4-7H2,1-3H3,(H,11,12,13)/p-1
InChIKeyJNUKGRHBAOUGAI-UHFFFAOYSA-M
XLogP0.90
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sodium 1,4-diisopentyl sulphonatosuccinate
CID 23696781
Ethyl 4-(chlorosulfonyl)-2,2-dimethylbutanoate
CID 137951661
3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid
CID 118517375
Sodium 1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfonate
CID 22957703
4-(2,2-Dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate
CID 57925360
(2,2-Difluoro-2-methoxysulfonylethyl) 3,3-dimethylbutanoate
CID 57968470
2-[3-(2,2-Dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58031007
2-(2,2-Dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283228
3-(2,2-Dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 59503079
3-(2,2-Dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid
CID 88560758
4-(2,2-Dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid
CID 89393857
4-(2,2-Dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid
CID 89393859

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate (CID 23554030) is 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate is CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate?
The InChIKey is JNUKGRHBAOUGAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O5S/c1-4-9(2,3)8(10)14-6-5-7-15(11,12)13/h4-7H2,1-3H3,(H,11,12,13)/p-1.
What are the key properties of 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate?
3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate has a molecular weight of 237.30 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate is sourced from PubChem (CID 23554030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).