2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene

C23H19ClF2O3S — CID 24875804

IUPAC2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
SMILESCC1(S(=O)(=O)c2ccc(Cl)cc2)CC(Cc2ccccc2)Oc2c(F)ccc(F)c21
InChIInChI=1S/C23H19ClF2O3S/c1-23(30(27,28)18-9-7-16(24)8-10-18)14-17(13-15-5-3-2-4-6-15)29-22-20(26)12-11-19(25)21(22)23/h2-12,17H,13-14H2,1H3
InChIKeyZNJXOSJJNURYCQ-UHFFFAOYSA-N
MW448.92 g/mol
LogP5.70
Rot. Bonds4

About 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene

2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene (PubChem CID 24875804) has the molecular formula C23H19ClF2O3S and a molecular weight of 448.92 g/mol. Its IUPAC name is 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene.

Molecular Properties

Compound Name2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
PubChem CID24875804
Molecular FormulaC23H19ClF2O3S
Molecular Weight448.92 g/mol
Exact Mass448.07
IUPAC Name2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
SMILESCC1(S(=O)(=O)c2ccc(Cl)cc2)CC(Cc2ccccc2)Oc2c(F)ccc(F)c21
InChIInChI=1S/C23H19ClF2O3S/c1-23(30(27,28)18-9-7-16(24)8-10-18)14-17(13-15-5-3-2-4-6-15)29-22-20(26)12-11-19(25)21(22)23/h2-12,17H,13-14H2,1H3
InChIKeyZNJXOSJJNURYCQ-UHFFFAOYSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sch-900229
CID 25164607
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethanol
CID 25165014
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethanamine
CID 66563037
4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875617
4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromene
CID 24875895
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 24876170
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(trifluoromethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164608
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(2-ethylsulfonylethyl)-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164609
CID 25164810
CID 25164810
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-propylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164811
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-propan-2-ylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164812
[(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
CID 46884828

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene?
The IUPAC name of 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene (CID 24875804) is 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene.
What is the SMILES notation for 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene?
The canonical SMILES for 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene is CC1(S(=O)(=O)c2ccc(Cl)cc2)CC(Cc2ccccc2)Oc2c(F)ccc(F)c21.
What is the InChIKey of 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene?
The InChIKey is ZNJXOSJJNURYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2O3S/c1-23(30(27,28)18-9-7-16(24)8-10-18)14-17(13-15-5-3-2-4-6-15)29-22-20(26)12-11-19(25)21(22)23/h2-12,17H,13-14H2,1H3.
What are the key properties of 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene?
2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene has a molecular weight of 448.92 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene is sourced from PubChem (CID 24875804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).