4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide

C11H13ClO4S — CID 3135088

IUPAC4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide
SMILESCc1cc(Cl)cc(C)c1OCC1COS(=O)O1
InChIInChI=1S/C11H13ClO4S/c1-7-3-9(12)4-8(2)11(7)14-5-10-6-15-17(13)16-10/h3-4,10H,5-6H2,1-2H3
InChIKeyYMEVZQRGDSRUMU-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.33
Rot. Bonds3

About 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide

4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide (PubChem CID 3135088) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide
PubChem CID3135088
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide
SMILESCc1cc(Cl)cc(C)c1OCC1COS(=O)O1
InChIInChI=1S/C11H13ClO4S/c1-7-3-9(12)4-8(2)11(7)14-5-10-6-15-17(13)16-10/h3-4,10H,5-6H2,1-2H3
InChIKeyYMEVZQRGDSRUMU-UHFFFAOYSA-N
XLogP2.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide (CID 3135088) is 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide is Cc1cc(Cl)cc(C)c1OCC1COS(=O)O1.
What is the InChIKey of 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide?
The InChIKey is YMEVZQRGDSRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-7-3-9(12)4-8(2)11(7)14-5-10-6-15-17(13)16-10/h3-4,10H,5-6H2,1-2H3.
What are the key properties of 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide?
4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide has a molecular weight of 276.74 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 3135088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).