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

C13H15ClO5S — CID 45266880

IUPAC(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate
SMILESCC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyHDBZILYPRPDNTH-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.39
Rot. Bonds4

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

(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate (PubChem CID 45266880) has the molecular formula C13H15ClO5S and a molecular weight of 318.78 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate
PubChem CID45266880
Molecular FormulaC13H15ClO5S
Molecular Weight318.78 g/mol
Exact Mass318.03
IUPAC Name(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate
SMILESCC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyHDBZILYPRPDNTH-UHFFFAOYSA-N
XLogP2.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorobenzenesulfonate?
The IUPAC name of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate (CID 45266880) is (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate.
What is the SMILES notation for (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate?
The canonical SMILES for (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate is CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate?
The InChIKey is HDBZILYPRPDNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate?
(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate has a molecular weight of 318.78 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 45266880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).