5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate

C11H21O5S- — CID 58545334

IUPAC5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate
SMILESCCC(C)(C)C(=O)OCCCCCS(=O)(=O)[O-]
InChIInChI=1S/C11H22O5S/c1-4-11(2,3)10(12)16-8-6-5-7-9-17(13,14)15/h4-9H2,1-3H3,(H,13,14,15)/p-1
InChIKeyTYGUMJQQQAFBEQ-UHFFFAOYSA-M
MW265.35 g/mol
LogP1.68
Rot. Bonds8

About 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate

5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate (PubChem CID 58545334) has the molecular formula C11H21O5S- and a molecular weight of 265.35 g/mol. Its IUPAC name is 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate.

Molecular Properties

Compound Name5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate
PubChem CID58545334
Molecular FormulaC11H21O5S-
Molecular Weight265.35 g/mol
Exact Mass265.11
IUPAC Name5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate
SMILESCCC(C)(C)C(=O)OCCCCCS(=O)(=O)[O-]
InChIInChI=1S/C11H22O5S/c1-4-11(2,3)10(12)16-8-6-5-7-9-17(13,14)15/h4-9H2,1-3H3,(H,13,14,15)/p-1
InChIKeyTYGUMJQQQAFBEQ-UHFFFAOYSA-M
XLogP1.68
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.68
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'}

Analyze 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-(chlorosulfonyl)-2,2-dimethylbutanoate
CID 137951661
Methyl 4-(2-chlorosulfonylethyl)oxane-4-carboxylate
CID 139026722
Ethyl 5-ethoxysulfonylpentanoate
CID 11379418
5-(2,2-Dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 57925400
5-(2,2-Dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid
CID 88560756
3-(2-Ethylbutanoyloxy)propane-1-sulfonic acid
CID 138976302
Ethyl 4-fluorosulfonyl-2,2-dimethylbutanoate
CID 165905636
Ethyl 5-aminosulfonyl-2,2-dimethylvalerate
CID 10585962
3-Acetoxy-2,2-diethyl-1-propanesulfonamide
CID 10609927
[2-(Chlorosulfonylmethyl)-2-ethylbutyl] acetate
CID 10634868
Methyl 3,3-dimethyl-5-sulfamoylpentanoate
CID 10704317
Ethyl 2,2-dimethyl-4-sulfamoylbutanoate
CID 10775463

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate?
The IUPAC name of 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate (CID 58545334) is 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate.
What is the SMILES notation for 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate?
The canonical SMILES for 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate is CCC(C)(C)C(=O)OCCCCCS(=O)(=O)[O-].
What is the InChIKey of 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate?
The InChIKey is TYGUMJQQQAFBEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O5S/c1-4-11(2,3)10(12)16-8-6-5-7-9-17(13,14)15/h4-9H2,1-3H3,(H,13,14,15)/p-1.
What are the key properties of 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate?
5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate has a molecular weight of 265.35 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutanoyloxy)pentane-1-sulfonate is sourced from PubChem (CID 58545334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).