3-[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]pyridazine

C24H21ClF2N2O6S2 — CID 71510022

About 3-[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]pyridazine

3-[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]pyridazine (PubChem CID 71510022) has the molecular formula C24H21ClF2N2O6S2 and a molecular weight of 571.02 g/mol. Its IUPAC name is 3-[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]pyridazine.

Molecular Properties

• Compound Name: 3-[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]pyridazine
• PubChem CID: 71510022
• Molecular Formula: C24H21ClF2N2O6S2
• Molecular Weight: 571.02 g/mol
• Exact Mass: 570.05
• IUPAC Name: 3-[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]pyridazine
• SMILES: O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1cccnn1
• InChI: InChI=1S/C24H21ClF2N2O6S2/c25-15-3-5-16(6-4-15)37(32,33)24-10-12-34-20(9-13-36(30,31)21-2-1-11-28-29-21)17(24)14-35-23-19(27)8-7-18(26)22(23)24/h1-8,11,17,20H,9-10,12-14H2/t17-,20-,24-/m0/s1
• InChIKey: CDOXOSTUKWFFMW-REIDKSKDSA-N
• XLogP: 3.74
• TPSA: 112.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.02
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[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]pyridazine?

The IUPAC name of 3-[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]pyridazine (CID 71510022) is 3-[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]pyridazine.

What is the SMILES notation for 3-[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]pyridazine?

The canonical SMILES for 3-[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]pyridazine is O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1cccnn1.

What is the InChIKey of 3-[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]pyridazine?

The InChIKey is CDOXOSTUKWFFMW-REIDKSKDSA-N. The full InChI is InChI=1S/C24H21ClF2N2O6S2/c25-15-3-5-16(6-4-15)37(32,33)24-10-12-34-20(9-13-36(30,31)21-2-1-11-28-29-21)17(24)14-35-23-19(27)8-7-18(26)22(23)24/h1-8,11,17,20H,9-10,12-14H2/t17-,20-,24-/m0/s1.

What are the key properties of 3-[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]pyridazine?

3-[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]pyridazine has a molecular weight of 571.02 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]pyridazine is sourced from PubChem (CID 71510022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).