2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate

C27H25ClF2O7S2 — CID 89436354

About 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate

2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 89436354) has the molecular formula C27H25ClF2O7S2 and a molecular weight of 599.07 g/mol. Its IUPAC name is 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate
• PubChem CID: 89436354
• Molecular Formula: C27H25ClF2O7S2
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.07
• IUPAC Name: 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OCC23)cc1
• InChI: InChI=1S/C27H25ClF2O7S2/c1-17-2-6-20(7-3-17)39(33,34)37-14-12-24-21-16-36-26-23(30)11-10-22(29)25(26)27(21,13-15-35-24)38(31,32)19-8-4-18(28)5-9-19/h2-11,21,24H,12-16H2,1H3/t21?,24-,27-/m0/s1
• InChIKey: QWCVEWGIGKKEFR-DHERDKLVSA-N
• XLogP: 5.19
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate (CID 89436354) is 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OCC23)cc1.

What is the InChIKey of 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate?

The InChIKey is QWCVEWGIGKKEFR-DHERDKLVSA-N. The full InChI is InChI=1S/C27H25ClF2O7S2/c1-17-2-6-20(7-3-17)39(33,34)37-14-12-24-21-16-36-26-23(30)11-10-22(29)25(26)27(21,13-15-35-24)38(31,32)19-8-4-18(28)5-9-19/h2-11,21,24H,12-16H2,1H3/t21?,24-,27-/m0/s1.

What are the key properties of 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate?

2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 599.07 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89436354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).