(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]naphthalene-3-carboxylic acid

C23H18F8O4S — CID 134491352

IUPAC(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]naphthalene-3-carboxylic acid
SMILESO=C(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/C23H18F8O4S/c24-14-3-5-15(6-4-14)36(34,35)20-10-9-16(19(32)33)18(20)7-1-12-11-13(2-8-17(12)20)21(25,22(26,27)28)23(29,30)31/h2-6,8,11,16,18H,1,7,9-10H2,(H,32,33)/t16-,18+,20-/m1/s1
InChIKeyLQYAMKMLVIKMDX-IMFGXOCKSA-N
MW542.44 g/mol
LogP5.84
Rot. Bonds4

About (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]naphthalene-3-carboxylic acid

(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]naphthalene-3-carboxylic acid (PubChem CID 134491352) has the molecular formula C23H18F8O4S and a molecular weight of 542.44 g/mol. Its IUPAC name is (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]naphthalene-3-carboxylic acid.

Molecular Properties

Compound Name(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]naphthalene-3-carboxylic acid
PubChem CID134491352
Molecular FormulaC23H18F8O4S
Molecular Weight542.44 g/mol
Exact Mass542.08
IUPAC Name(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]naphthalene-3-carboxylic acid
SMILESO=C(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/C23H18F8O4S/c24-14-3-5-15(6-4-14)36(34,35)20-10-9-16(19(32)33)18(20)7-1-12-11-13(2-8-17(12)20)21(25,22(26,27)28)23(29,30)31/h2-6,8,11,16,18H,1,7,9-10H2,(H,32,33)/t16-,18+,20-/m1/s1
InChIKeyLQYAMKMLVIKMDX-IMFGXOCKSA-N
XLogP5.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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]naphthalene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]naphthalene-3-carboxylic acid?
The IUPAC name of (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]naphthalene-3-carboxylic acid (CID 134491352) is (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]naphthalene-3-carboxylic acid.
What is the SMILES notation for (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]naphthalene-3-carboxylic acid?
The canonical SMILES for (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]naphthalene-3-carboxylic acid is O=C(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 (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]naphthalene-3-carboxylic acid?
The InChIKey is LQYAMKMLVIKMDX-IMFGXOCKSA-N. The full InChI is InChI=1S/C23H18F8O4S/c24-14-3-5-15(6-4-14)36(34,35)20-10-9-16(19(32)33)18(20)7-1-12-11-13(2-8-17(12)20)21(25,22(26,27)28)23(29,30)31/h2-6,8,11,16,18H,1,7,9-10H2,(H,32,33)/t16-,18+,20-/m1/s1.
What are the key properties of (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]naphthalene-3-carboxylic acid?
(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]naphthalene-3-carboxylic acid has a molecular weight of 542.44 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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]naphthalene-3-carboxylic acid is sourced from PubChem (CID 134491352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).