3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol

C29H37F5O4S3 — CID 22033399

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCS(=O)CCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C29H37F5O4S3/c1-27(21-8-10-22(35)11-9-21)20-39-26-19-23(36)12-13-24(26)25(27)7-4-2-3-5-15-40(37)17-18-41(38)16-6-14-28(30,31)29(32,33)34/h8-13,19,25,35-36H,2-7,14-18,20H2,1H3
InChIKeySYWBUUXIAZJGSG-UHFFFAOYSA-N
MW640.80 g/mol
LogP7.67
Rot. Bonds15

About 3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 22033399) has the molecular formula C29H37F5O4S3 and a molecular weight of 640.80 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol
PubChem CID22033399
Molecular FormulaC29H37F5O4S3
Molecular Weight640.80 g/mol
Exact Mass640.18
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCS(=O)CCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C29H37F5O4S3/c1-27(21-8-10-22(35)11-9-21)20-39-26-19-23(36)12-13-24(26)25(27)7-4-2-3-5-15-40(37)17-18-41(38)16-6-14-28(30,31)29(32,33)34/h8-13,19,25,35-36H,2-7,14-18,20H2,1H3
InChIKeySYWBUUXIAZJGSG-UHFFFAOYSA-N
XLogP7.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol (CID 22033399) is 3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCS(=O)CCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol?
The InChIKey is SYWBUUXIAZJGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F5O4S3/c1-27(21-8-10-22(35)11-9-21)20-39-26-19-23(36)12-13-24(26)25(27)7-4-2-3-5-15-40(37)17-18-41(38)16-6-14-28(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-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 640.80 g/mol, XLogP of 7.67, 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-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 22033399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).