trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate

C30H25F9O5S — CID 118212059

IUPACtrans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@]1(c1ccc(C(OCc2c(F)cccc2F)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H25F9O5S/c1-26(2,3)44-25(40)22-15-27(22,45(41,42)20-13-11-19(31)12-14-20)17-7-9-18(10-8-17)28(29(34,35)36,30(37,38)39)43-16-21-23(32)5-4-6-24(21)33/h4-14,22H,15-16H2,1-3H3/t22-,27-/m1/s1
InChIKeyMHQMJCZJKLPQFI-AJTFRIOCSA-N
MW668.57 g/mol
LogP7.67
Rot. Bonds8

About trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate

trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 118212059) has the molecular formula C30H25F9O5S and a molecular weight of 668.57 g/mol. Its IUPAC name is trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID118212059
Molecular FormulaC30H25F9O5S
Molecular Weight668.57 g/mol
Exact Mass668.13
IUPAC Nametrans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@]1(c1ccc(C(OCc2c(F)cccc2F)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H25F9O5S/c1-26(2,3)44-25(40)22-15-27(22,45(41,42)20-13-11-19(31)12-14-20)17-7-9-18(10-8-17)28(29(34,35)36,30(37,38)39)43-16-21-23(32)5-4-6-24(21)33/h4-14,22H,15-16H2,1-3H3/t22-,27-/m1/s1
InChIKeyMHQMJCZJKLPQFI-AJTFRIOCSA-N
XLogP7.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.57
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate (CID 118212059) is trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@]1(c1ccc(C(OCc2c(F)cccc2F)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is MHQMJCZJKLPQFI-AJTFRIOCSA-N. The full InChI is InChI=1S/C30H25F9O5S/c1-26(2,3)44-25(40)22-15-27(22,45(41,42)20-13-11-19(31)12-14-20)17-7-9-18(10-8-17)28(29(34,35)36,30(37,38)39)43-16-21-23(32)5-4-6-24(21)33/h4-14,22H,15-16H2,1-3H3/t22-,27-/m1/s1.
What are the key properties of trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate?
trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 668.57 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 118212059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).