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

C23H25ClF2O4S2 — CID 54583658

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

(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene (PubChem CID 54583658) has the molecular formula C23H25ClF2O4S2 and a molecular weight of 503.03 g/mol. Its IUPAC name is (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene.

Molecular Properties

• Compound Name: (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene
• PubChem CID: 54583658
• Molecular Formula: C23H25ClF2O4S2
• Molecular Weight: 503.03 g/mol
• Exact Mass: 502.09
• IUPAC Name: (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene
• SMILES: CCSCCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2
• InChI: InChI=1S/C23H25ClF2O4S2/c1-2-31-14-13-30-22-11-3-4-12-23(22,32(27,28)17-7-5-16(24)6-8-17)20-18(25)9-10-19(26)21(20)29-15-22/h5-10H,2-4,11-15H2,1H3/t22-,23+/m0/s1
• InChIKey: JUKMKWJVKSMIOL-XZOQPEGZSA-N
• XLogP: 5.76
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.03
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene?

The IUPAC name of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene (CID 54583658) is (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene.

What is the SMILES notation for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene?

The canonical SMILES for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene is CCSCCO[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-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene?

The InChIKey is JUKMKWJVKSMIOL-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H25ClF2O4S2/c1-2-31-14-13-30-22-11-3-4-12-23(22,32(27,28)17-7-5-16(24)6-8-17)20-18(25)9-10-19(26)21(20)29-15-22/h5-10H,2-4,11-15H2,1H3/t22-,23+/m0/s1.

What are the key properties of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene?

(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene has a molecular weight of 503.03 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene is sourced from PubChem (CID 54583658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).