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

C22H22ClF2NO6S — CID 71453301

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

2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate (PubChem CID 71453301) has the molecular formula C22H22ClF2NO6S and a molecular weight of 501.94 g/mol. Its IUPAC name is 2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate
• PubChem CID: 71453301
• Molecular Formula: C22H22ClF2NO6S
• Molecular Weight: 501.94 g/mol
• Exact Mass: 501.08
• IUPAC Name: 2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate
• SMILES: CNC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
• InChI: InChI=1S/C22H22ClF2NO6S/c1-26-21(27)31-10-8-18-15-12-32-20-17(25)7-6-16(24)19(20)22(15,9-11-30-18)33(28,29)14-4-2-13(23)3-5-14/h2-7,15,18H,8-12H2,1H3,(H,26,27)/t15-,18-,22-/m0/s1
• InChIKey: FZLVZULDXHXGFA-VPKVUBIPSA-N
• XLogP: 3.83
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.94
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate (CID 71453301) is 2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate.

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

The canonical SMILES for 2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate is CNC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.

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

The InChIKey is FZLVZULDXHXGFA-VPKVUBIPSA-N. The full InChI is InChI=1S/C22H22ClF2NO6S/c1-26-21(27)31-10-8-18-15-12-32-20-17(25)7-6-16(24)19(20)22(15,9-11-30-18)33(28,29)14-4-2-13(23)3-5-14/h2-7,15,18H,8-12H2,1H3,(H,26,27)/t15-,18-,22-/m0/s1.

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

2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate has a molecular weight of 501.94 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl N-methylcarbamate is sourced from PubChem (CID 71453301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).