[(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate

C26H29F7O7S2 — CID 42639485

IUPAC[(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
SMILESC[C@@H](O[C@H]1CC[C@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F7O7S2/c1-15(18-10-19(25(28,29)30)12-20(11-18)26(31,32)33)40-23-9-6-17(13-38-41(2,34)35)22(14-39-42(3,36)37)24(23)16-4-7-21(27)8-5-16/h4-5,7-8,10-12,15,17,22-24H,6,9,13-14H2,1-3H3/t15-,17-,22-,23+,24+/m1/s1
InChIKeyKUUGZSCQHYAOAS-MJJUOVOUSA-N
MW650.63 g/mol
LogP6.07
Rot. Bonds10

About [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate

[(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate (PubChem CID 42639485) has the molecular formula C26H29F7O7S2 and a molecular weight of 650.63 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
PubChem CID42639485
Molecular FormulaC26H29F7O7S2
Molecular Weight650.63 g/mol
Exact Mass650.12
IUPAC Name[(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
SMILESC[C@@H](O[C@H]1CC[C@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F7O7S2/c1-15(18-10-19(25(28,29)30)12-20(11-18)26(31,32)33)40-23-9-6-17(13-38-41(2,34)35)22(14-39-42(3,36)37)24(23)16-4-7-21(27)8-5-16/h4-5,7-8,10-12,15,17,22-24H,6,9,13-14H2,1-3H3/t15-,17-,22-,23+,24+/m1/s1
InChIKeyKUUGZSCQHYAOAS-MJJUOVOUSA-N
XLogP6.07
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate?
The IUPAC name of [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate (CID 42639485) is [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate is C[C@@H](O[C@H]1CC[C@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate?
The InChIKey is KUUGZSCQHYAOAS-MJJUOVOUSA-N. The full InChI is InChI=1S/C26H29F7O7S2/c1-15(18-10-19(25(28,29)30)12-20(11-18)26(31,32)33)40-23-9-6-17(13-38-41(2,34)35)22(14-39-42(3,36)37)24(23)16-4-7-21(27)8-5-16/h4-5,7-8,10-12,15,17,22-24H,6,9,13-14H2,1-3H3/t15-,17-,22-,23+,24+/m1/s1.
What are the key properties of [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate?
[(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate has a molecular weight of 650.63 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 42639485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).