4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane

C16H22O4S — CID 22116291

IUPAC4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
SMILESCC1CCC2CC1OOC2(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-12-8-9-13-10-15(12)19-20-16(13,2)11-21(17,18)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyDUCAQABZHGWIFT-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.99
Rot. Bonds3

About 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane

4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane (PubChem CID 22116291) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
PubChem CID22116291
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
SMILESCC1CCC2CC1OOC2(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-12-8-9-13-10-15(12)19-20-16(13,2)11-21(17,18)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyDUCAQABZHGWIFT-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
The IUPAC name of 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane (CID 22116291) is 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane is CC1CCC2CC1OOC2(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
The InChIKey is DUCAQABZHGWIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12-8-9-13-10-15(12)19-20-16(13,2)11-21(17,18)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3.
What are the key properties of 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane has a molecular weight of 310.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 22116291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).