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

C22H22FIO4S — CID 134488234

IUPACethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-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(I)cc3CC[C@H]12
InChIInChI=1S/C22H22FIO4S/c1-2-28-21(25)18-11-12-22(29(26,27)17-7-4-15(23)5-8-17)19-10-6-16(24)13-14(19)3-9-20(18)22/h4-8,10,13,18,20H,2-3,9,11-12H2,1H3/t18-,20+,22-/m0/s1
InChIKeyFKVNCWOJMKXPHX-DWLFOUALSA-N
MW528.38 g/mol
LogP4.64
Rot. Bonds4

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

ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate (PubChem CID 134488234) has the molecular formula C22H22FIO4S and a molecular weight of 528.38 g/mol. Its IUPAC name is ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
PubChem CID134488234
Molecular FormulaC22H22FIO4S
Molecular Weight528.38 g/mol
Exact Mass528.03
IUPAC Nameethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-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(I)cc3CC[C@H]12
InChIInChI=1S/C22H22FIO4S/c1-2-28-21(25)18-11-12-22(29(26,27)17-7-4-15(23)5-8-17)19-10-6-16(24)13-14(19)3-9-20(18)22/h4-8,10,13,18,20H,2-3,9,11-12H2,1H3/t18-,20+,22-/m0/s1
InChIKeyFKVNCWOJMKXPHX-DWLFOUALSA-N
XLogP4.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
The IUPAC name of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate (CID 134488234) is ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-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-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
The canonical SMILES for ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-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(I)cc3CC[C@H]12.
What is the InChIKey of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
The InChIKey is FKVNCWOJMKXPHX-DWLFOUALSA-N. The full InChI is InChI=1S/C22H22FIO4S/c1-2-28-21(25)18-11-12-22(29(26,27)17-7-4-15(23)5-8-17)19-10-6-16(24)13-14(19)3-9-20(18)22/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-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?
ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate has a molecular weight of 528.38 g/mol, XLogP of 4.64, 4 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-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate is sourced from PubChem (CID 134488234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).