(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene

C19H19ClF2O3S — CID 46884826

IUPAC(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
SMILESCC[C@@H]1C[C@](CC)(S(=O)(=O)c2ccc(Cl)cc2)c2c(F)ccc(F)c2O1
InChIInChI=1S/C19H19ClF2O3S/c1-3-13-11-19(4-2,17-15(21)9-10-16(22)18(17)25-13)26(23,24)14-7-5-12(20)6-8-14/h5-10,13H,3-4,11H2,1-2H3/t13-,19+/m1/s1
InChIKeySPYBFJOIUYGASJ-YJYMSZOUSA-N
MW400.87 g/mol
LogP5.26
Rot. Bonds4

About (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene

(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene (PubChem CID 46884826) has the molecular formula C19H19ClF2O3S and a molecular weight of 400.87 g/mol. Its IUPAC name is (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene.

Molecular Properties

Compound Name(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
PubChem CID46884826
Molecular FormulaC19H19ClF2O3S
Molecular Weight400.87 g/mol
Exact Mass400.07
IUPAC Name(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
SMILESCC[C@@H]1C[C@](CC)(S(=O)(=O)c2ccc(Cl)cc2)c2c(F)ccc(F)c2O1
InChIInChI=1S/C19H19ClF2O3S/c1-3-13-11-19(4-2,17-15(21)9-10-16(22)18(17)25-13)26(23,24)14-7-5-12(20)6-8-14/h5-10,13H,3-4,11H2,1-2H3/t13-,19+/m1/s1
InChIKeySPYBFJOIUYGASJ-YJYMSZOUSA-N
XLogP5.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene?
The IUPAC name of (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene (CID 46884826) is (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene.
What is the SMILES notation for (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene?
The canonical SMILES for (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene is CC[C@@H]1C[C@](CC)(S(=O)(=O)c2ccc(Cl)cc2)c2c(F)ccc(F)c2O1.
What is the InChIKey of (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene?
The InChIKey is SPYBFJOIUYGASJ-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H19ClF2O3S/c1-3-13-11-19(4-2,17-15(21)9-10-16(22)18(17)25-13)26(23,24)14-7-5-12(20)6-8-14/h5-10,13H,3-4,11H2,1-2H3/t13-,19+/m1/s1.
What are the key properties of (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene?
(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene has a molecular weight of 400.87 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene is sourced from PubChem (CID 46884826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).