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

C24H27ClF2O6S2 — CID 54583661

IUPAC(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
SMILESCC(C)S(=O)(=O)CCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2
InChIInChI=1S/C24H27ClF2O6S2/c1-16(2)34(28,29)14-13-33-23-11-3-4-12-24(23,35(30,31)18-7-5-17(25)6-8-18)21-19(26)9-10-20(27)22(21)32-15-23/h5-10,16H,3-4,11-15H2,1-2H3/t23-,24+/m0/s1
InChIKeyZDYFKKVRZRIBRO-BJKOFHAPSA-N
MW549.06 g/mol
LogP4.83
Rot. Bonds7

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

(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene (PubChem CID 54583661) has the molecular formula C24H27ClF2O6S2 and a molecular weight of 549.06 g/mol. Its IUPAC name is (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene.

Molecular Properties

Compound Name(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
PubChem CID54583661
Molecular FormulaC24H27ClF2O6S2
Molecular Weight549.06 g/mol
Exact Mass548.09
IUPAC Name(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
SMILESCC(C)S(=O)(=O)CCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2
InChIInChI=1S/C24H27ClF2O6S2/c1-16(2)34(28,29)14-13-33-23-11-3-4-12-24(23,35(30,31)18-7-5-17(25)6-8-18)21-19(26)9-10-20(27)22(21)32-15-23/h5-10,16H,3-4,11-15H2,1-2H3/t23-,24+/m0/s1
InChIKeyZDYFKKVRZRIBRO-BJKOFHAPSA-N
XLogP4.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.06
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-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-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
The IUPAC name of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene (CID 54583661) is (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-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-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
The canonical SMILES for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene is CC(C)S(=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-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
The InChIKey is ZDYFKKVRZRIBRO-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H27ClF2O6S2/c1-16(2)34(28,29)14-13-33-23-11-3-4-12-24(23,35(30,31)18-7-5-17(25)6-8-18)21-19(26)9-10-20(27)22(21)32-15-23/h5-10,16H,3-4,11-15H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene has a molecular weight of 549.06 g/mol, XLogP of 4.83, 7 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-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene is sourced from PubChem (CID 54583661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).