11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid

C34H45F5O4S — CID 59055399

About 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid

11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid (PubChem CID 59055399) has the molecular formula C34H45F5O4S and a molecular weight of 644.79 g/mol. Its IUPAC name is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid.

Molecular Properties

• Compound Name: 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid
• PubChem CID: 59055399
• Molecular Formula: C34H45F5O4S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.30
• IUPAC Name: 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid
• SMILES: C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(CCCCCC(F)(F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C34H45F5O4S/c1-32(25-15-17-26(40)18-16-25)23-44-30-22-27(41)19-20-28(30)29(32)14-10-6-4-2-3-5-8-12-24(31(42)43)13-9-7-11-21-33(35,36)34(37,38)39/h15-20,22,24,29,40-41H,2-14,21,23H2,1H3,(H,42,43)/t24?,29-,32-/m1/s1
• InChIKey: MKLJXWJRVKJFGI-HGPJAXDPSA-N
• XLogP: 10.60
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	10.60
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]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid?

The IUPAC name of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid (CID 59055399) is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid.

What is the SMILES notation for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid?

The canonical SMILES for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid is C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(CCCCCC(F)(F)C(F)(F)F)C(=O)O.

What is the InChIKey of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid?

The InChIKey is MKLJXWJRVKJFGI-HGPJAXDPSA-N. The full InChI is InChI=1S/C34H45F5O4S/c1-32(25-15-17-26(40)18-16-25)23-44-30-22-27(41)19-20-28(30)29(32)14-10-6-4-2-3-5-8-12-24(31(42)43)13-9-7-11-21-33(35,36)34(37,38)39/h15-20,22,24,29,40-41H,2-14,21,23H2,1H3,(H,42,43)/t24?,29-,32-/m1/s1.

What are the key properties of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid?

11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid has a molecular weight of 644.79 g/mol, XLogP of 10.60, 18 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]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid is sourced from PubChem (CID 59055399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).