(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate

C14H18O6S — CID 45266878

IUPAC(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)OCC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyWLMYUNFAKDPFPM-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.74
Rot. Bonds5

About (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate

(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate (PubChem CID 45266878) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate
PubChem CID45266878
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)OCC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyWLMYUNFAKDPFPM-UHFFFAOYSA-N
XLogP1.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate?
The IUPAC name of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate (CID 45266878) is (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate.
What is the SMILES notation for (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate?
The canonical SMILES for (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)OCC2CC(C)(C)OC2=O)cc1.
What is the InChIKey of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate?
The InChIKey is WLMYUNFAKDPFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate?
(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate has a molecular weight of 314.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate is sourced from PubChem (CID 45266878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).