2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate

C23H25F5O8S3 — CID 58000297

About 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate

2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate (PubChem CID 58000297) has the molecular formula C23H25F5O8S3 and a molecular weight of 620.64 g/mol. Its IUPAC name is 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate
• PubChem CID: 58000297
• Molecular Formula: C23H25F5O8S3
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.06
• IUPAC Name: 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCC[C@H]1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@@H]1OS(C)(=O)=O
• InChI: InChI=1S/C23H25F5O8S3/c1-37(29,30)35-12-10-15-14-22(11-9-21(15)36-38(2,31)32,19-13-17(24)5-8-20(19)25)39(33,34)18-6-3-16(4-7-18)23(26,27)28/h3-8,13,15,21H,9-12,14H2,1-2H3/t15-,21-,22-/m0/s1
• InChIKey: QMRTUEUHWOYMPU-RXYZOABWSA-N
• XLogP: 4.16
• TPSA: 120.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate?

The IUPAC name of 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate (CID 58000297) is 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate.

What is the SMILES notation for 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate?

The canonical SMILES for 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@H]1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@@H]1OS(C)(=O)=O.

What is the InChIKey of 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate?

The InChIKey is QMRTUEUHWOYMPU-RXYZOABWSA-N. The full InChI is InChI=1S/C23H25F5O8S3/c1-37(29,30)35-12-10-15-14-22(11-9-21(15)36-38(2,31)32,19-13-17(24)5-8-20(19)25)39(33,34)18-6-3-16(4-7-18)23(26,27)28/h3-8,13,15,21H,9-12,14H2,1-2H3/t15-,21-,22-/m0/s1.

What are the key properties of 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate?

2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate has a molecular weight of 620.64 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate is sourced from PubChem (CID 58000297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).