3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol

C29H37F5O4S2 — CID 23537948

About 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 23537948) has the molecular formula C29H37F5O4S2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol
• PubChem CID: 23537948
• Molecular Formula: C29H37F5O4S2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.21
• IUPAC Name: 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol
• SMILES: CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCOCCCCCS(=O)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C29H37F5O4S2/c1-27(21-8-10-22(35)11-9-21)20-39-26-19-23(36)12-13-24(26)25(27)7-5-16-38-15-3-2-4-17-40(37)18-6-14-28(30,31)29(32,33)34/h8-13,19,25,35-36H,2-7,14-18,20H2,1H3
• InChIKey: KDTPGJCONWHNEA-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol?

The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol (CID 23537948) is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol.

What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol?

The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCOCCCCCS(=O)CCCC(F)(F)C(F)(F)F.

What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol?

The InChIKey is KDTPGJCONWHNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F5O4S2/c1-27(21-8-10-22(35)11-9-21)20-39-26-19-23(36)12-13-24(26)25(27)7-5-16-38-15-3-2-4-17-40(37)18-6-14-28(30,31)29(32,33)34/h8-13,19,25,35-36H,2-7,14-18,20H2,1H3.

What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol?

3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 608.74 g/mol, XLogP of 7.94, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 23537948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).