3-methoxysulfonylpropyl 2,2-dimethylbutanoate

C10H20O5S — CID 23554051

IUPAC3-methoxysulfonylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)OC
InChIInChI=1S/C10H20O5S/c1-5-10(2,3)9(11)15-7-6-8-16(12,13)14-4/h5-8H2,1-4H3
InChIKeyMNQIOIOWEHPOEA-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.33
Rot. Bonds7

About 3-methoxysulfonylpropyl 2,2-dimethylbutanoate

3-methoxysulfonylpropyl 2,2-dimethylbutanoate (PubChem CID 23554051) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-methoxysulfonylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-methoxysulfonylpropyl 2,2-dimethylbutanoate
PubChem CID23554051
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name3-methoxysulfonylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)OC
InChIInChI=1S/C10H20O5S/c1-5-10(2,3)9(11)15-7-6-8-16(12,13)14-4/h5-8H2,1-4H3
InChIKeyMNQIOIOWEHPOEA-UHFFFAOYSA-N
XLogP1.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.33
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_1', 'substructure': 'N/A'}

Analyze 3-methoxysulfonylpropyl 2,2-dimethylbutanoate 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

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-methoxysulfonylpropyl 2,2-dimethylbutanoate?
The IUPAC name of 3-methoxysulfonylpropyl 2,2-dimethylbutanoate (CID 23554051) is 3-methoxysulfonylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-methoxysulfonylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-methoxysulfonylpropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCS(=O)(=O)OC.
What is the InChIKey of 3-methoxysulfonylpropyl 2,2-dimethylbutanoate?
The InChIKey is MNQIOIOWEHPOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-5-10(2,3)9(11)15-7-6-8-16(12,13)14-4/h5-8H2,1-4H3.
What are the key properties of 3-methoxysulfonylpropyl 2,2-dimethylbutanoate?
3-methoxysulfonylpropyl 2,2-dimethylbutanoate has a molecular weight of 252.33 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxysulfonylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 23554051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).