6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine

C16H13ClF2O3S — CID 75494481

IUPAC6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(c1ccc(F)c(F)c1)S(=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H13ClF2O3S/c1-9(10-2-3-12(18)13(19)6-10)23(20)16-8-15-14(7-11(16)17)21-4-5-22-15/h2-3,6-9H,4-5H2,1H3
InChIKeyUUCVYRXMIAZVFS-UHFFFAOYSA-N
MW358.79 g/mol
LogP4.26
Rot. Bonds3

About 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine

6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 75494481) has the molecular formula C16H13ClF2O3S and a molecular weight of 358.79 g/mol. Its IUPAC name is 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID75494481
Molecular FormulaC16H13ClF2O3S
Molecular Weight358.79 g/mol
Exact Mass358.02
IUPAC Name6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(c1ccc(F)c(F)c1)S(=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H13ClF2O3S/c1-9(10-2-3-12(18)13(19)6-10)23(20)16-8-15-14(7-11(16)17)21-4-5-22-15/h2-3,6-9H,4-5H2,1H3
InChIKeyUUCVYRXMIAZVFS-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine (CID 75494481) is 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine is CC(c1ccc(F)c(F)c1)S(=O)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is UUCVYRXMIAZVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O3S/c1-9(10-2-3-12(18)13(19)6-10)23(20)16-8-15-14(7-11(16)17)21-4-5-22-15/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 358.79 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[1-(3,4-difluorophenyl)ethylsulfinyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 75494481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).