2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate

C14H18O4S — CID 557311

IUPAC2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCC2CC3OCCC2O3)cc1
InChIInChI=1S/C14H18O4S/c1-10-2-4-12(5-3-10)19(15)17-9-11-8-14-16-7-6-13(11)18-14/h2-5,11,13-14H,6-9H2,1H3
InChIKeyDEMPZQBHNFQCIQ-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.19
Rot. Bonds4

About 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate

2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate (PubChem CID 557311) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate
PubChem CID557311
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCC2CC3OCCC2O3)cc1
InChIInChI=1S/C14H18O4S/c1-10-2-4-12(5-3-10)19(15)17-9-11-8-14-16-7-6-13(11)18-14/h2-5,11,13-14H,6-9H2,1H3
InChIKeyDEMPZQBHNFQCIQ-UHFFFAOYSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate?
The IUPAC name of 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate (CID 557311) is 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate.
What is the SMILES notation for 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate?
The canonical SMILES for 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCC2CC3OCCC2O3)cc1.
What is the InChIKey of 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate?
The InChIKey is DEMPZQBHNFQCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10-2-4-12(5-3-10)19(15)17-9-11-8-14-16-7-6-13(11)18-14/h2-5,11,13-14H,6-9H2,1H3.
What are the key properties of 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate?
2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate has a molecular weight of 282.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dioxabicyclo[3.2.1]octan-6-ylmethyl 4-methylbenzenesulfinate is sourced from PubChem (CID 557311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).