11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

C32H41F5O4S — CID 59109998

About 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (PubChem CID 59109998) has the molecular formula C32H41F5O4S and a molecular weight of 616.73 g/mol. Its IUPAC name is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.

Molecular Properties

• Compound Name: 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
• PubChem CID: 59109998
• Molecular Formula: C32H41F5O4S
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.26
• IUPAC Name: 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
• SMILES: C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C32H41F5O4S/c1-30(23-12-14-24(38)15-13-23)21-42-28-20-25(39)16-17-26(28)27(30)11-7-5-3-2-4-6-9-22(19-29(40)41)10-8-18-31(33,34)32(35,36)37/h12-17,20,22,27,38-39H,2-11,18-19,21H2,1H3,(H,40,41)/t22?,27-,30-/m1/s1
• InChIKey: FRGPWRFYQTXIFL-SQEVJMJHSA-N
• XLogP: 9.82
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?

The IUPAC name of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (CID 59109998) is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.

What is the SMILES notation for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?

The canonical SMILES for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)CC(=O)O.

What is the InChIKey of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?

The InChIKey is FRGPWRFYQTXIFL-SQEVJMJHSA-N. The full InChI is InChI=1S/C32H41F5O4S/c1-30(23-12-14-24(38)15-13-23)21-42-28-20-25(39)16-17-26(28)27(30)11-7-5-3-2-4-6-9-22(19-29(40)41)10-8-18-31(33,34)32(35,36)37/h12-17,20,22,27,38-39H,2-11,18-19,21H2,1H3,(H,40,41)/t22?,27-,30-/m1/s1.

What are the key properties of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?

11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid has a molecular weight of 616.73 g/mol, XLogP of 9.82, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is sourced from PubChem (CID 59109998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).