4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol

C27H27F8NO5S2 — CID 164612502

IUPAC4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol
SMILESO=S1(=O)CCC(O)(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C27H27F8NO5S2/c28-18-3-5-19(6-4-18)43(40,41)24-10-9-22(36-23(37)11-13-42(38,39)14-12-23)21(24)7-1-16-15-17(2-8-20(16)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,15,21-22,36-37H,1,7,9-14H2/t21-,22+,24+/m0/s1
InChIKeyVTOPUMYXPVWTOE-WMTXJRDZSA-N
MW661.63 g/mol
LogP5.00
Rot. Bonds5

About 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol

4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol (PubChem CID 164612502) has the molecular formula C27H27F8NO5S2 and a molecular weight of 661.63 g/mol. Its IUPAC name is 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol
PubChem CID164612502
Molecular FormulaC27H27F8NO5S2
Molecular Weight661.63 g/mol
Exact Mass661.12
IUPAC Name4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol
SMILESO=S1(=O)CCC(O)(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C27H27F8NO5S2/c28-18-3-5-19(6-4-18)43(40,41)24-10-9-22(36-23(37)11-13-42(38,39)14-12-23)21(24)7-1-16-15-17(2-8-20(16)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,15,21-22,36-37H,1,7,9-14H2/t21-,22+,24+/m0/s1
InChIKeyVTOPUMYXPVWTOE-WMTXJRDZSA-N
XLogP5.00
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.63
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol?
The IUPAC name of 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol (CID 164612502) is 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol?
The canonical SMILES for 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol is O=S1(=O)CCC(O)(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1.
What is the InChIKey of 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol?
The InChIKey is VTOPUMYXPVWTOE-WMTXJRDZSA-N. The full InChI is InChI=1S/C27H27F8NO5S2/c28-18-3-5-19(6-4-18)43(40,41)24-10-9-22(36-23(37)11-13-42(38,39)14-12-23)21(24)7-1-16-15-17(2-8-20(16)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,15,21-22,36-37H,1,7,9-14H2/t21-,22+,24+/m0/s1.
What are the key properties of 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol?
4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol has a molecular weight of 661.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]amino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 164612502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).