3-methylbutyl 3-methylbutane-1-sulfonate

C10H22O3S — CID 22597177

IUPAC3-methylbutyl 3-methylbutane-1-sulfonate
SMILESCC(C)CCOS(=O)(=O)CCC(C)C
InChIInChI=1S/C10H22O3S/c1-9(2)5-7-13-14(11,12)8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyOLIIYCLBBZCCSK-UHFFFAOYSA-N
MW222.35 g/mol
LogP2.42
Rot. Bonds7

About 3-methylbutyl 3-methylbutane-1-sulfonate

3-methylbutyl 3-methylbutane-1-sulfonate (PubChem CID 22597177) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is 3-methylbutyl 3-methylbutane-1-sulfonate.

Molecular Properties

Compound Name3-methylbutyl 3-methylbutane-1-sulfonate
PubChem CID22597177
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Name3-methylbutyl 3-methylbutane-1-sulfonate
SMILESCC(C)CCOS(=O)(=O)CCC(C)C
InChIInChI=1S/C10H22O3S/c1-9(2)5-7-13-14(11,12)8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyOLIIYCLBBZCCSK-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-methylbutane-1-sulfonate?
The IUPAC name of 3-methylbutyl 3-methylbutane-1-sulfonate (CID 22597177) is 3-methylbutyl 3-methylbutane-1-sulfonate.
What is the SMILES notation for 3-methylbutyl 3-methylbutane-1-sulfonate?
The canonical SMILES for 3-methylbutyl 3-methylbutane-1-sulfonate is CC(C)CCOS(=O)(=O)CCC(C)C.
What is the InChIKey of 3-methylbutyl 3-methylbutane-1-sulfonate?
The InChIKey is OLIIYCLBBZCCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-9(2)5-7-13-14(11,12)8-6-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-methylbutyl 3-methylbutane-1-sulfonate?
3-methylbutyl 3-methylbutane-1-sulfonate has a molecular weight of 222.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-methylbutane-1-sulfonate is sourced from PubChem (CID 22597177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).