methyl benzenesulfonate;2-methyloxolane

C12H18O4S — CID 174653753

IUPACmethyl benzenesulfonate;2-methyloxolane
SMILESCC1CCCO1.COS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O3S.C5H10O/c1-10-11(8,9)7-5-3-2-4-6-7;1-5-3-2-4-6-5/h2-6H,1H3;5H,2-4H2,1H3
InChIKeyHDVUJBAFTIGMSS-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.21
Rot. Bonds2

About methyl benzenesulfonate;2-methyloxolane

methyl benzenesulfonate;2-methyloxolane (PubChem CID 174653753) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl benzenesulfonate;2-methyloxolane.

Molecular Properties

Compound Namemethyl benzenesulfonate;2-methyloxolane
PubChem CID174653753
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Namemethyl benzenesulfonate;2-methyloxolane
SMILESCC1CCCO1.COS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O3S.C5H10O/c1-10-11(8,9)7-5-3-2-4-6-7;1-5-3-2-4-6-5/h2-6H,1H3;5H,2-4H2,1H3
InChIKeyHDVUJBAFTIGMSS-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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 methyl benzenesulfonate;2-methyloxolane?
The IUPAC name of methyl benzenesulfonate;2-methyloxolane (CID 174653753) is methyl benzenesulfonate;2-methyloxolane.
What is the SMILES notation for methyl benzenesulfonate;2-methyloxolane?
The canonical SMILES for methyl benzenesulfonate;2-methyloxolane is CC1CCCO1.COS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl benzenesulfonate;2-methyloxolane?
The InChIKey is HDVUJBAFTIGMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H10O/c1-10-11(8,9)7-5-3-2-4-6-7;1-5-3-2-4-6-5/h2-6H,1H3;5H,2-4H2,1H3.
What are the key properties of methyl benzenesulfonate;2-methyloxolane?
methyl benzenesulfonate;2-methyloxolane has a molecular weight of 258.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzenesulfonate;2-methyloxolane is sourced from PubChem (CID 174653753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).