6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine

C17H15ClF2O5S — CID 86884768

IUPAC6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(c1ccc(OC(F)F)cc1)S(=O)(=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H15ClF2O5S/c1-10(11-2-4-12(5-3-11)25-17(19)20)26(21,22)16-9-15-14(8-13(16)18)23-6-7-24-15/h2-5,8-10,17H,6-7H2,1H3
InChIKeyDPYNGOJMBJYVMV-UHFFFAOYSA-N
MW404.82 g/mol
LogP4.25
Rot. Bonds5

About 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine

6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 86884768) has the molecular formula C17H15ClF2O5S and a molecular weight of 404.82 g/mol. Its IUPAC name is 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID86884768
Molecular FormulaC17H15ClF2O5S
Molecular Weight404.82 g/mol
Exact Mass404.03
IUPAC Name6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(c1ccc(OC(F)F)cc1)S(=O)(=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H15ClF2O5S/c1-10(11-2-4-12(5-3-11)25-17(19)20)26(21,22)16-9-15-14(8-13(16)18)23-6-7-24-15/h2-5,8-10,17H,6-7H2,1H3
InChIKeyDPYNGOJMBJYVMV-UHFFFAOYSA-N
XLogP4.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine (CID 86884768) is 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine is CC(c1ccc(OC(F)F)cc1)S(=O)(=O)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DPYNGOJMBJYVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O5S/c1-10(11-2-4-12(5-3-11)25-17(19)20)26(21,22)16-9-15-14(8-13(16)18)23-6-7-24-15/h2-5,8-10,17H,6-7H2,1H3.
What are the key properties of 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 404.82 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[1-[4-(difluoromethoxy)phenyl]ethylsulfonyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 86884768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).