2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene

C22H17ClF2O3S — CID 24875801

IUPAC2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)C1CC(Cc2ccccc2)Oc2c(F)ccc(F)c21
InChIInChI=1S/C22H17ClF2O3S/c23-15-6-8-17(9-7-15)29(26,27)20-13-16(12-14-4-2-1-3-5-14)28-22-19(25)11-10-18(24)21(20)22/h1-11,16,20H,12-13H2
InChIKeyYAUTYMVNYZOJEJ-UHFFFAOYSA-N
MW434.89 g/mol
LogP5.53
Rot. Bonds4

About 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene

2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene (PubChem CID 24875801) has the molecular formula C22H17ClF2O3S and a molecular weight of 434.89 g/mol. Its IUPAC name is 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene
PubChem CID24875801
Molecular FormulaC22H17ClF2O3S
Molecular Weight434.89 g/mol
Exact Mass434.06
IUPAC Name2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)C1CC(Cc2ccccc2)Oc2c(F)ccc(F)c21
InChIInChI=1S/C22H17ClF2O3S/c23-15-6-8-17(9-7-15)29(26,27)20-13-16(12-14-4-2-1-3-5-14)28-22-19(25)11-10-18(24)21(20)22/h1-11,16,20H,12-13H2
InChIKeyYAUTYMVNYZOJEJ-UHFFFAOYSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.89
LogP ≤ 55.53
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-3,4-dihydro-2H-chromene?
The IUPAC name of 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene (CID 24875801) is 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene.
What is the SMILES notation for 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene?
The canonical SMILES for 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene is O=S(=O)(c1ccc(Cl)cc1)C1CC(Cc2ccccc2)Oc2c(F)ccc(F)c21.
What is the InChIKey of 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene?
The InChIKey is YAUTYMVNYZOJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2O3S/c23-15-6-8-17(9-7-15)29(26,27)20-13-16(12-14-4-2-1-3-5-14)28-22-19(25)11-10-18(24)21(20)22/h1-11,16,20H,12-13H2.
What are the key properties of 2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene?
2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene has a molecular weight of 434.89 g/mol, XLogP of 5.53, 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-3,4-dihydro-2H-chromene is sourced from PubChem (CID 24875801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).