3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one

C20H17ClF2O5S — CID 58445379

IUPAC3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one
SMILESO=C1OCCCC1C1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF2O5S/c21-11-3-5-12(6-4-11)29(25,26)19-14(13-2-1-9-27-20(13)24)10-28-18-16(23)8-7-15(22)17(18)19/h3-8,13-14,19H,1-2,9-10H2
InChIKeySZRACTHPGOKYFQ-UHFFFAOYSA-N
MW442.87 g/mol
LogP4.09
Rot. Bonds3

About 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one

3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one (PubChem CID 58445379) has the molecular formula C20H17ClF2O5S and a molecular weight of 442.87 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one
PubChem CID58445379
Molecular FormulaC20H17ClF2O5S
Molecular Weight442.87 g/mol
Exact Mass442.05
IUPAC Name3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one
SMILESO=C1OCCCC1C1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF2O5S/c21-11-3-5-12(6-4-11)29(25,26)19-14(13-2-1-9-27-20(13)24)10-28-18-16(23)8-7-15(22)17(18)19/h3-8,13-14,19H,1-2,9-10H2
InChIKeySZRACTHPGOKYFQ-UHFFFAOYSA-N
XLogP4.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one (CID 58445379) is 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one is O=C1OCCCC1C1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one?
The InChIKey is SZRACTHPGOKYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2O5S/c21-11-3-5-12(6-4-11)29(25,26)19-14(13-2-1-9-27-20(13)24)10-28-18-16(23)8-7-15(22)17(18)19/h3-8,13-14,19H,1-2,9-10H2.
What are the key properties of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one?
3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one has a molecular weight of 442.87 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one is sourced from PubChem (CID 58445379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).