(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

C23H25ClF2O6S2 — CID 25164812

IUPAC(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
SMILESCC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C23H25ClF2O6S2/c1-14(2)33(27,28)12-9-20-17-13-32-22-19(26)8-7-18(25)21(22)23(17,10-11-31-20)34(29,30)16-5-3-15(24)4-6-16/h3-8,14,17,20H,9-13H2,1-2H3/t17-,20-,23-/m0/s1
InChIKeyJWTIQBSIQMCAQD-NYDSKATKSA-N
MW535.03 g/mol
LogP4.30
Rot. Bonds6

About (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

(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 (PubChem CID 25164812) has the molecular formula C23H25ClF2O6S2 and a molecular weight of 535.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25164812
Molecular FormulaC23H25ClF2O6S2
Molecular Weight535.03 g/mol
Exact Mass534.07
IUPAC Name(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
SMILESCC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C23H25ClF2O6S2/c1-14(2)33(27,28)12-9-20-17-13-32-22-19(26)8-7-18(25)21(22)23(17,10-11-31-20)34(29,30)16-5-3-15(24)4-6-16/h3-8,14,17,20H,9-13H2,1-2H3/t17-,20-,23-/m0/s1
InChIKeyJWTIQBSIQMCAQD-NYDSKATKSA-N
XLogP4.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.03
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JWTIQBSIQMCAQD-NYDSKATKSA-N. The full InChI is InChI=1S/C23H25ClF2O6S2/c1-14(2)33(27,28)12-9-20-17-13-32-22-19(26)8-7-18(25)21(22)23(17,10-11-31-20)34(29,30)16-5-3-15(24)4-6-16/h3-8,14,17,20H,9-13H2,1-2H3/t17-,20-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.03 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25164812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).