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

C25H25F5O4S — CID 134488236

IUPACethyl (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
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-ZUBHOCBKSA-N
MW516.53 g/mol
LogP5.78
Rot. Bonds5

About 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

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 (PubChem CID 134488236) has the molecular formula C25H25F5O4S and a molecular weight of 516.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID134488236
Molecular FormulaC25H25F5O4S
Molecular Weight516.53 g/mol
Exact Mass516.14
IUPAC Nameethyl (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
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-ZUBHOCBKSA-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,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 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-tetrafluoropropan-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-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate (CID 134488236) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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,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?
The InChIKey is KENMKZQUQUYNIW-ZUBHOCBKSA-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,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?
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 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,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 is sourced from PubChem (CID 134488236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).