4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C31H29F8NO5S — CID 122679213

IUPAC4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CC4CCc5cc(C(F)(C(F)(F)F)C(F)(F)F)ccc5C4(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2
InChIInChI=1S/C31H29F8NO5S/c32-21-4-6-22(7-5-21)46(44,45)28-17-40(24(41)26-9-12-27(13-10-26,14-11-26)25(42)43)16-20(28)2-1-18-15-19(3-8-23(18)28)29(33,30(34,35)36)31(37,38)39/h3-8,15,20H,1-2,9-14,16-17H2,(H,42,43)
InChIKeyRLGGHTPFORLLGC-UHFFFAOYSA-N
MW679.63 g/mol
LogP6.61
Rot. Bonds5

About 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122679213) has the molecular formula C31H29F8NO5S and a molecular weight of 679.63 g/mol. Its IUPAC name is 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID122679213
Molecular FormulaC31H29F8NO5S
Molecular Weight679.63 g/mol
Exact Mass679.16
IUPAC Name4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CC4CCc5cc(C(F)(C(F)(F)F)C(F)(F)F)ccc5C4(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2
InChIInChI=1S/C31H29F8NO5S/c32-21-4-6-22(7-5-21)46(44,45)28-17-40(24(41)26-9-12-27(13-10-26,14-11-26)25(42)43)16-20(28)2-1-18-15-19(3-8-23(18)28)29(33,30(34,35)36)31(37,38)39/h3-8,15,20H,1-2,9-14,16-17H2,(H,42,43)
InChIKeyRLGGHTPFORLLGC-UHFFFAOYSA-N
XLogP6.61
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.63
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122679213) is 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(C(=O)N3CC4CCc5cc(C(F)(C(F)(F)F)C(F)(F)F)ccc5C4(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2.
What is the InChIKey of 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is RLGGHTPFORLLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F8NO5S/c32-21-4-6-22(7-5-21)46(44,45)28-17-40(24(41)26-9-12-27(13-10-26,14-11-26)25(42)43)16-20(28)2-1-18-15-19(3-8-23(18)28)29(33,30(34,35)36)31(37,38)39/h3-8,15,20H,1-2,9-14,16-17H2,(H,42,43).
What are the key properties of 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 679.63 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122679213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).