(3-methoxy-3-methylbutyl) methanesulfonate

C7H16O4S — CID 22273037

IUPAC(3-methoxy-3-methylbutyl) methanesulfonate
SMILESCOC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C7H16O4S/c1-7(2,10-3)5-6-11-12(4,8)9/h5-6H2,1-4H3
InChIKeyJRBXYVQQBVPJCL-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.78
Rot. Bonds5

About (3-methoxy-3-methylbutyl) methanesulfonate

(3-methoxy-3-methylbutyl) methanesulfonate (PubChem CID 22273037) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) methanesulfonate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) methanesulfonate
PubChem CID22273037
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name(3-methoxy-3-methylbutyl) methanesulfonate
SMILESCOC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C7H16O4S/c1-7(2,10-3)5-6-11-12(4,8)9/h5-6H2,1-4H3
InChIKeyJRBXYVQQBVPJCL-UHFFFAOYSA-N
XLogP0.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-3-methylbutyl) methanesulfonate?
The IUPAC name of (3-methoxy-3-methylbutyl) methanesulfonate (CID 22273037) is (3-methoxy-3-methylbutyl) methanesulfonate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) methanesulfonate?
The canonical SMILES for (3-methoxy-3-methylbutyl) methanesulfonate is COC(C)(C)CCOS(C)(=O)=O.
What is the InChIKey of (3-methoxy-3-methylbutyl) methanesulfonate?
The InChIKey is JRBXYVQQBVPJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-7(2,10-3)5-6-11-12(4,8)9/h5-6H2,1-4H3.
What are the key properties of (3-methoxy-3-methylbutyl) methanesulfonate?
(3-methoxy-3-methylbutyl) methanesulfonate has a molecular weight of 196.27 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) methanesulfonate is sourced from PubChem (CID 22273037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).