(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene

C22H24F2O7S2 — CID 25166800

IUPAC(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESCOc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCS(C)(=O)=O)[C@@H]2COc2c(F)ccc(F)c23)cc1
InChIInChI=1S/C22H24F2O7S2/c1-29-14-3-5-15(6-4-14)33(27,28)22-10-11-30-19(9-12-32(2,25)26)16(22)13-31-21-18(24)8-7-17(23)20(21)22/h3-8,16,19H,9-13H2,1-2H3/t16-,19-,22-/m0/s1
InChIKeySWFPZNCSHHEGEI-BPXKWBHBSA-N
MW502.56 g/mol
LogP2.87
Rot. Bonds6

About (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene

(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (PubChem CID 25166800) has the molecular formula C22H24F2O7S2 and a molecular weight of 502.56 g/mol. Its IUPAC name is (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.

Molecular Properties

Compound Name(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
PubChem CID25166800
Molecular FormulaC22H24F2O7S2
Molecular Weight502.56 g/mol
Exact Mass502.09
IUPAC Name(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESCOc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCS(C)(=O)=O)[C@@H]2COc2c(F)ccc(F)c23)cc1
InChIInChI=1S/C22H24F2O7S2/c1-29-14-3-5-15(6-4-14)33(27,28)22-10-11-30-19(9-12-32(2,25)26)16(22)13-31-21-18(24)8-7-17(23)20(21)22/h3-8,16,19H,9-13H2,1-2H3/t16-,19-,22-/m0/s1
InChIKeySWFPZNCSHHEGEI-BPXKWBHBSA-N
XLogP2.87
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene with MolForge

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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
(4S,4aS,10bS)-10b-(4-bromophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25165409
(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-10b-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25138385
(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
4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile
CID 25165012
(4S,4aS,10bS)-10b-(3,4-difluorophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25165410
(6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165995

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The IUPAC name of (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (CID 25166800) is (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.
What is the SMILES notation for (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The canonical SMILES for (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is COc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCS(C)(=O)=O)[C@@H]2COc2c(F)ccc(F)c23)cc1.
What is the InChIKey of (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The InChIKey is SWFPZNCSHHEGEI-BPXKWBHBSA-N. The full InChI is InChI=1S/C22H24F2O7S2/c1-29-14-3-5-15(6-4-14)33(27,28)22-10-11-30-19(9-12-32(2,25)26)16(22)13-31-21-18(24)8-7-17(23)20(21)22/h3-8,16,19H,9-13H2,1-2H3/t16-,19-,22-/m0/s1.
What are the key properties of (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
(4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene has a molecular weight of 502.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is sourced from PubChem (CID 25166800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).