(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-carboxylic acid

C23H21F5O4S — CID 134488241

IUPAC(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-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)CC[C@@H]1[C@@H](C(=O)O)CC[C@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C23H21F5O4S/c1-21(25,23(26,27)28)14-3-9-18-13(12-14)2-8-19-17(20(29)30)10-11-22(18,19)33(31,32)16-6-4-15(24)5-7-16/h3-7,9,12,17,19H,2,8,10-11H2,1H3,(H,29,30)/t17-,19+,21?,22-/m0/s1
InChIKeyVQNBUERXMRFJER-QDVIZZPGSA-N
MW488.47 g/mol
LogP5.30
Rot. Bonds4

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 134488241) has the molecular formula C23H21F5O4S and a molecular weight of 488.47 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID134488241
Molecular FormulaC23H21F5O4S
Molecular Weight488.47 g/mol
Exact Mass488.11
IUPAC Name(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-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)CC[C@@H]1[C@@H](C(=O)O)CC[C@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C23H21F5O4S/c1-21(25,23(26,27)28)14-3-9-18-13(12-14)2-8-19-17(20(29)30)10-11-22(18,19)33(31,32)16-6-4-15(24)5-7-16/h3-7,9,12,17,19H,2,8,10-11H2,1H3,(H,29,30)/t17-,19+,21?,22-/m0/s1
InChIKeyVQNBUERXMRFJER-QDVIZZPGSA-N
XLogP5.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 134488241) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is CC(F)(c1ccc2c(c1)CC[C@@H]1[C@@H](C(=O)O)CC[C@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is VQNBUERXMRFJER-QDVIZZPGSA-N. The full InChI is InChI=1S/C23H21F5O4S/c1-21(25,23(26,27)28)14-3-9-18-13(12-14)2-8-19-17(20(29)30)10-11-22(18,19)33(31,32)16-6-4-15(24)5-7-16/h3-7,9,12,17,19H,2,8,10-11H2,1H3,(H,29,30)/t17-,19+,21?,22-/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 488.47 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 134488241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).