ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate

C25H22F8O4S — CID 134491605

IUPACethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]12
InChIInChI=1S/C25H22F8O4S/c1-2-37-21(34)18-11-12-22(38(35,36)17-7-5-16(26)6-8-17)19-10-4-15(13-14(19)3-9-20(18)22)23(27,24(28,29)30)25(31,32)33/h4-8,10,13,18,20H,2-3,9,11-12H2,1H3/t18-,20+,22-/m0/s1
InChIKeyOOXYSQKNWMKEJL-DWLFOUALSA-N
MW570.50 g/mol
LogP6.32
Rot. Bonds5

About ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate

ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate (PubChem CID 134491605) has the molecular formula C25H22F8O4S and a molecular weight of 570.50 g/mol. Its IUPAC name is ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
PubChem CID134491605
Molecular FormulaC25H22F8O4S
Molecular Weight570.50 g/mol
Exact Mass570.11
IUPAC Nameethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]12
InChIInChI=1S/C25H22F8O4S/c1-2-37-21(34)18-11-12-22(38(35,36)17-7-5-16(26)6-8-17)19-10-4-15(13-14(19)3-9-20(18)22)23(27,24(28,29)30)25(31,32)33/h4-8,10,13,18,20H,2-3,9,11-12H2,1H3/t18-,20+,22-/m0/s1
InChIKeyOOXYSQKNWMKEJL-DWLFOUALSA-N
XLogP6.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
The IUPAC name of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate (CID 134491605) is ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
The canonical SMILES for ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate is CCOC(=O)[C@H]1CC[C@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]12.
What is the InChIKey of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
The InChIKey is OOXYSQKNWMKEJL-DWLFOUALSA-N. The full InChI is InChI=1S/C25H22F8O4S/c1-2-37-21(34)18-11-12-22(38(35,36)17-7-5-16(26)6-8-17)19-10-4-15(13-14(19)3-9-20(18)22)23(27,24(28,29)30)25(31,32)33/h4-8,10,13,18,20H,2-3,9,11-12H2,1H3/t18-,20+,22-/m0/s1.
What are the key properties of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate has a molecular weight of 570.50 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate is sourced from PubChem (CID 134491605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).