(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene

C22H23ClF2O6S2 — CID 54583662

IUPAC(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
SMILESCS(=O)(=O)CCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2
InChIInChI=1S/C22H23ClF2O6S2/c1-32(26,27)13-12-31-21-10-2-3-11-22(21,33(28,29)16-6-4-15(23)5-7-16)19-17(24)8-9-18(25)20(19)30-14-21/h4-9H,2-3,10-14H2,1H3/t21-,22+/m0/s1
InChIKeyPPSIOUHECAOADW-FCHUYYIVSA-N
MW521.00 g/mol
LogP4.05
Rot. Bonds6

About (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene

(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene (PubChem CID 54583662) has the molecular formula C22H23ClF2O6S2 and a molecular weight of 521.00 g/mol. Its IUPAC name is (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene.

Molecular Properties

Compound Name(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
PubChem CID54583662
Molecular FormulaC22H23ClF2O6S2
Molecular Weight521.00 g/mol
Exact Mass520.06
IUPAC Name(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
SMILESCS(=O)(=O)CCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2
InChIInChI=1S/C22H23ClF2O6S2/c1-32(26,27)13-12-31-21-10-2-3-11-22(21,33(28,29)16-6-4-15(23)5-7-16)19-17(24)8-9-18(25)20(19)30-14-21/h4-9H,2-3,10-14H2,1H3/t21-,22+/m0/s1
InChIKeyPPSIOUHECAOADW-FCHUYYIVSA-N
XLogP4.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene with MolForge

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Related Compounds

Sch-900229
CID 25164607
N-(((6ar,7r,10as)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6h-benzo[c]chromen-7-yl)-methyl)ethanesulfonamide
CID 16654966
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
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 (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
The IUPAC name of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene (CID 54583662) is (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene.
What is the SMILES notation for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
The canonical SMILES for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene is CS(=O)(=O)CCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2.
What is the InChIKey of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
The InChIKey is PPSIOUHECAOADW-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H23ClF2O6S2/c1-32(26,27)13-12-31-21-10-2-3-11-22(21,33(28,29)16-6-4-15(23)5-7-16)19-17(24)8-9-18(25)20(19)30-14-21/h4-9H,2-3,10-14H2,1H3/t21-,22+/m0/s1.
What are the key properties of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene has a molecular weight of 521.00 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene is sourced from PubChem (CID 54583662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).