7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane

C16H20O5S — CID 22116319

IUPAC7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
SMILESCC1(CS(=O)(=O)c2ccccc2)OOC2CC1CC1OC21C
InChIInChI=1S/C16H20O5S/c1-15(10-22(17,18)12-6-4-3-5-7-12)11-8-13-16(2,19-13)14(9-11)20-21-15/h3-7,11,13-14H,8-10H2,1-2H3
InChIKeyKAKHQGMAZZZTOA-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.12
Rot. Bonds3

About 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane

7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane (PubChem CID 22116319) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane.

Molecular Properties

Compound Name7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
PubChem CID22116319
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
SMILESCC1(CS(=O)(=O)c2ccccc2)OOC2CC1CC1OC21C
InChIInChI=1S/C16H20O5S/c1-15(10-22(17,18)12-6-4-3-5-7-12)11-8-13-16(2,19-13)14(9-11)20-21-15/h3-7,11,13-14H,8-10H2,1-2H3
InChIKeyKAKHQGMAZZZTOA-UHFFFAOYSA-N
XLogP2.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane?
The IUPAC name of 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane (CID 22116319) is 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane.
What is the SMILES notation for 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane?
The canonical SMILES for 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane is CC1(CS(=O)(=O)c2ccccc2)OOC2CC1CC1OC21C.
What is the InChIKey of 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane?
The InChIKey is KAKHQGMAZZZTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-15(10-22(17,18)12-6-4-3-5-7-12)11-8-13-16(2,19-13)14(9-11)20-21-15/h3-7,11,13-14H,8-10H2,1-2H3.
What are the key properties of 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane?
7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane has a molecular weight of 324.40 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane is sourced from PubChem (CID 22116319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).