(3-methyl-3-phenoxybutyl) methanesulfonate

C12H18O4S — CID 59317059

IUPAC(3-methyl-3-phenoxybutyl) methanesulfonate
SMILESCC(C)(CCOS(C)(=O)=O)Oc1ccccc1
InChIInChI=1S/C12H18O4S/c1-12(2,9-10-15-17(3,13)14)16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyPWKVUVMHLNRXHP-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.21
Rot. Bonds6

About (3-methyl-3-phenoxybutyl) methanesulfonate

(3-methyl-3-phenoxybutyl) methanesulfonate (PubChem CID 59317059) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is (3-methyl-3-phenoxybutyl) methanesulfonate.

Molecular Properties

Compound Name(3-methyl-3-phenoxybutyl) methanesulfonate
PubChem CID59317059
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name(3-methyl-3-phenoxybutyl) methanesulfonate
SMILESCC(C)(CCOS(C)(=O)=O)Oc1ccccc1
InChIInChI=1S/C12H18O4S/c1-12(2,9-10-15-17(3,13)14)16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyPWKVUVMHLNRXHP-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.21
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-methyl-3-phenoxybutyl) methanesulfonate?
The IUPAC name of (3-methyl-3-phenoxybutyl) methanesulfonate (CID 59317059) is (3-methyl-3-phenoxybutyl) methanesulfonate.
What is the SMILES notation for (3-methyl-3-phenoxybutyl) methanesulfonate?
The canonical SMILES for (3-methyl-3-phenoxybutyl) methanesulfonate is CC(C)(CCOS(C)(=O)=O)Oc1ccccc1.
What is the InChIKey of (3-methyl-3-phenoxybutyl) methanesulfonate?
The InChIKey is PWKVUVMHLNRXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-12(2,9-10-15-17(3,13)14)16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of (3-methyl-3-phenoxybutyl) methanesulfonate?
(3-methyl-3-phenoxybutyl) methanesulfonate has a molecular weight of 258.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-phenoxybutyl) methanesulfonate is sourced from PubChem (CID 59317059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).