(2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene

C22H21ClF2O4S — CID 58252205

IUPAC(2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene
SMILESC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)O1
InChIInChI=1S/C22H21ClF2O4S/c1-12-10-15-16-11-28-21-18(25)7-6-17(24)20(21)22(16,9-8-19(15)29-12)30(26,27)14-4-2-13(23)3-5-14/h2-7,12,15-16,19H,8-11H2,1H3/t12-,15+,16+,19-,22+/m1/s1
InChIKeyODDQWNMWODYMAD-XOCNHOQBSA-N
MW454.92 g/mol
LogP4.88
Rot. Bonds2

About (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene

(2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene (PubChem CID 58252205) has the molecular formula C22H21ClF2O4S and a molecular weight of 454.92 g/mol. Its IUPAC name is (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene.

Molecular Properties

Compound Name(2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene
PubChem CID58252205
Molecular FormulaC22H21ClF2O4S
Molecular Weight454.92 g/mol
Exact Mass454.08
IUPAC Name(2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene
SMILESC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)O1
InChIInChI=1S/C22H21ClF2O4S/c1-12-10-15-16-11-28-21-18(25)7-6-17(24)20(21)22(16,9-8-19(15)29-12)30(26,27)14-4-2-13(23)3-5-14/h2-7,12,15-16,19H,8-11H2,1H3/t12-,15+,16+,19-,22+/m1/s1
InChIKeyODDQWNMWODYMAD-XOCNHOQBSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene?
The IUPAC name of (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene (CID 58252205) is (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene.
What is the SMILES notation for (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene?
The canonical SMILES for (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene is C[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)O1.
What is the InChIKey of (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene?
The InChIKey is ODDQWNMWODYMAD-XOCNHOQBSA-N. The full InChI is InChI=1S/C22H21ClF2O4S/c1-12-10-15-16-11-28-21-18(25)7-6-17(24)20(21)22(16,9-8-19(15)29-12)30(26,27)14-4-2-13(23)3-5-14/h2-7,12,15-16,19H,8-11H2,1H3/t12-,15+,16+,19-,22+/m1/s1.
What are the key properties of (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene?
(2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene has a molecular weight of 454.92 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene is sourced from PubChem (CID 58252205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).