(3-butoxy-3-methylbutyl) methanesulfonate

C10H22O4S — CID 155416347

IUPAC(3-butoxy-3-methylbutyl) methanesulfonate
SMILESCCCCOC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C10H22O4S/c1-5-6-8-13-10(2,3)7-9-14-15(4,11)12/h5-9H2,1-4H3
InChIKeyCSBXQRKSMUUYIC-UHFFFAOYSA-N
MW238.35 g/mol
LogP1.95
Rot. Bonds8

About (3-butoxy-3-methylbutyl) methanesulfonate

(3-butoxy-3-methylbutyl) methanesulfonate (PubChem CID 155416347) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is (3-butoxy-3-methylbutyl) methanesulfonate.

Molecular Properties

Compound Name(3-butoxy-3-methylbutyl) methanesulfonate
PubChem CID155416347
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Name(3-butoxy-3-methylbutyl) methanesulfonate
SMILESCCCCOC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C10H22O4S/c1-5-6-8-13-10(2,3)7-9-14-15(4,11)12/h5-9H2,1-4H3
InChIKeyCSBXQRKSMUUYIC-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-butoxy-3-methylbutyl) methanesulfonate?
The IUPAC name of (3-butoxy-3-methylbutyl) methanesulfonate (CID 155416347) is (3-butoxy-3-methylbutyl) methanesulfonate.
What is the SMILES notation for (3-butoxy-3-methylbutyl) methanesulfonate?
The canonical SMILES for (3-butoxy-3-methylbutyl) methanesulfonate is CCCCOC(C)(C)CCOS(C)(=O)=O.
What is the InChIKey of (3-butoxy-3-methylbutyl) methanesulfonate?
The InChIKey is CSBXQRKSMUUYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-5-6-8-13-10(2,3)7-9-14-15(4,11)12/h5-9H2,1-4H3.
What are the key properties of (3-butoxy-3-methylbutyl) methanesulfonate?
(3-butoxy-3-methylbutyl) methanesulfonate has a molecular weight of 238.35 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-3-methylbutyl) methanesulfonate is sourced from PubChem (CID 155416347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).