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

C32H35F5O5S2 — CID 22123577

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H35F5O5S2/c1-30(23-8-10-24(38)11-9-23)21-43-28-20-25(39)12-15-27(28)29(30)22-6-13-26(14-7-22)42-17-3-2-4-18-44(40,41)19-5-16-31(33,34)32(35,36)37/h6-15,20,29,38-39H,2-5,16-19,21H2,1H3
InChIKeyBPEVZWYUUMAFPC-UHFFFAOYSA-N
MW658.75 g/mol
LogP8.23
Rot. Bonds13

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

3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 22123577) has the molecular formula C32H35F5O5S2 and a molecular weight of 658.75 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol
PubChem CID22123577
Molecular FormulaC32H35F5O5S2
Molecular Weight658.75 g/mol
Exact Mass658.18
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H35F5O5S2/c1-30(23-8-10-24(38)11-9-23)21-43-28-20-25(39)12-15-27(28)29(30)22-6-13-26(14-7-22)42-17-3-2-4-18-44(40,41)19-5-16-31(33,34)32(35,36)37/h6-15,20,29,38-39H,2-5,16-19,21H2,1H3
InChIKeyBPEVZWYUUMAFPC-UHFFFAOYSA-N
XLogP8.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-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-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol (CID 22123577) is 3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol?
The InChIKey is BPEVZWYUUMAFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F5O5S2/c1-30(23-8-10-24(38)11-9-23)21-43-28-20-25(39)12-15-27(28)29(30)22-6-13-26(14-7-22)42-17-3-2-4-18-44(40,41)19-5-16-31(33,34)32(35,36)37/h6-15,20,29,38-39H,2-5,16-19,21H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 658.75 g/mol, XLogP of 8.23, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-methyl-4-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 22123577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).