ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate

C25H25F5O4S — CID 134488237

IUPACethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-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(C)(F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H25F5O4S/c1-3-34-22(31)19-12-13-24(35(32,33)18-8-6-17(26)7-9-18)20-11-5-16(23(2,27)25(28,29)30)14-15(20)4-10-21(19)24/h5-9,11,14,19,21H,3-4,10,12-13H2,1-2H3/t19-,21-,23?,24+/m0/s1
InChIKeyKENMKZQUQUYNIW-BHDTVSORSA-N
MW516.53 g/mol
LogP5.78
Rot. Bonds5

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

ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate (PubChem CID 134488237) has the molecular formula C25H25F5O4S and a molecular weight of 516.53 g/mol. Its IUPAC name is ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
PubChem CID134488237
Molecular FormulaC25H25F5O4S
Molecular Weight516.53 g/mol
Exact Mass516.14
IUPAC Nameethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-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(C)(F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H25F5O4S/c1-3-34-22(31)19-12-13-24(35(32,33)18-8-6-17(26)7-9-18)20-11-5-16(23(2,27)25(28,29)30)14-15(20)4-10-21(19)24/h5-9,11,14,19,21H,3-4,10,12-13H2,1-2H3/t19-,21-,23?,24+/m0/s1
InChIKeyKENMKZQUQUYNIW-BHDTVSORSA-N
XLogP5.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

CID 134491228
CID 134491228
Ethyl (3R,3aS,9bS)-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxylate
CID 134491597
CID 134491605
CID 134491605
CID 134491612
CID 134491612
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
(3R,3aS,9bS)-9b-((4-Fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxylic acid
CID 134491352
ethyl 2-[6-naphthalen-2-yl-5-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-yl]acetate
CID 68857863
ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
CID 134488230
ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
CID 134488233
ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
CID 134488234
ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
CID 134488235
ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
CID 134488236

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
The IUPAC name of ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate (CID 134488237) is ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
The canonical SMILES for ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-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(C)(F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
The InChIKey is KENMKZQUQUYNIW-BHDTVSORSA-N. The full InChI is InChI=1S/C25H25F5O4S/c1-3-34-22(31)19-12-13-24(35(32,33)18-8-6-17(26)7-9-18)20-11-5-16(23(2,27)25(28,29)30)14-15(20)4-10-21(19)24/h5-9,11,14,19,21H,3-4,10,12-13H2,1-2H3/t19-,21-,23?,24+/m0/s1.
What are the key properties of ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate has a molecular weight of 516.53 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate is sourced from PubChem (CID 134488237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).