2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate

C27H25Cl6F6NO4S — CID 22866196

About 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate

2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866196) has the molecular formula C27H25Cl6F6NO4S and a molecular weight of 786.27 g/mol. Its IUPAC name is 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate
• PubChem CID: 22866196
• Molecular Formula: C27H25Cl6F6NO4S
• Molecular Weight: 786.27 g/mol
• Exact Mass: 782.95
• IUPAC Name: 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCC[C@]1(c2ccc(C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c2)CCCCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C27H25Cl6F6NO4S/c1-45(42,43)44-9-7-23(17-4-5-20(24(28,29)30)21(14-17)25(31,32)33)6-2-3-8-40(15-23)22(41)12-16-10-18(26(34,35)36)13-19(11-16)27(37,38)39/h4-5,10-11,13-14H,2-3,6-9,12,15H2,1H3/t23-/m1/s1
• InChIKey: KBQXHIROWCDYIM-HSZRJFAPSA-N
• XLogP: 9.24
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.27
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate?

The IUPAC name of 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate (CID 22866196) is 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@]1(c2ccc(C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c2)CCCCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.

What is the InChIKey of 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate?

The InChIKey is KBQXHIROWCDYIM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25Cl6F6NO4S/c1-45(42,43)44-9-7-23(17-4-5-20(24(28,29)30)21(14-17)25(31,32)33)6-2-3-8-40(15-23)22(41)12-16-10-18(26(34,35)36)13-19(11-16)27(37,38)39/h4-5,10-11,13-14H,2-3,6-9,12,15H2,1H3/t23-/m1/s1.

What are the key properties of 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate?

2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate has a molecular weight of 786.27 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).