(4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol

C29H35F7O5S — CID 58666042

About (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol

(4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (PubChem CID 58666042) has the molecular formula C29H35F7O5S and a molecular weight of 628.65 g/mol. Its IUPAC name is (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol.

Molecular Properties

• Compound Name: (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
• PubChem CID: 58666042
• Molecular Formula: C29H35F7O5S
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.21
• IUPAC Name: (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
• SMILES: CC1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1CCCCOCC(F)(F)CCS(=O)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C29H35F7O5S/c1-26(20-6-8-21(37)9-7-20)18-41-25-17-22(38)10-11-23(25)24(26)5-2-3-14-40-19-27(30,31)13-16-42(39)15-4-12-28(32,33)29(34,35)36/h6-11,17,24,37-38H,2-5,12-16,18-19H2,1H3/t24-,26?,42?/m1/s1
• InChIKey: FWJPQTCXTCPCGP-HELJVMDASA-N
• XLogP: 7.47
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	7.47
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 (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

The IUPAC name of (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (CID 58666042) is (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol.

What is the SMILES notation for (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

The canonical SMILES for (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1CCCCOCC(F)(F)CCS(=O)CCCC(F)(F)C(F)(F)F.

What is the InChIKey of (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

The InChIKey is FWJPQTCXTCPCGP-HELJVMDASA-N. The full InChI is InChI=1S/C29H35F7O5S/c1-26(20-6-8-21(37)9-7-20)18-41-25-17-22(38)10-11-23(25)24(26)5-2-3-14-40-19-27(30,31)13-16-42(39)15-4-12-28(32,33)29(34,35)36/h6-11,17,24,37-38H,2-5,12-16,18-19H2,1H3/t24-,26?,42?/m1/s1.

What are the key properties of (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

(4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol has a molecular weight of 628.65 g/mol, XLogP of 7.47, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 58666042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).