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

C30H39F5O4S3 — CID 22033143

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCS(=O)CCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H39F5O4S3/c1-28(22-9-11-23(36)12-10-22)21-40-27-20-24(37)13-14-25(27)26(28)8-4-2-3-5-16-41(38)18-7-19-42(39)17-6-15-29(31,32)30(33,34)35/h9-14,20,26,36-37H,2-8,15-19,21H2,1H3
InChIKeyVTTMGPZGPQCZDA-UHFFFAOYSA-N
MW654.83 g/mol
LogP8.06
Rot. Bonds16

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

3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 22033143) has the molecular formula C30H39F5O4S3 and a molecular weight of 654.83 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol
PubChem CID22033143
Molecular FormulaC30H39F5O4S3
Molecular Weight654.83 g/mol
Exact Mass654.19
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCS(=O)CCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H39F5O4S3/c1-28(22-9-11-23(36)12-10-22)21-40-27-20-24(37)13-14-25(27)26(28)8-4-2-3-5-16-41(38)18-7-19-42(39)17-6-15-29(31,32)30(33,34)35/h9-14,20,26,36-37H,2-8,15-19,21H2,1H3
InChIKeyVTTMGPZGPQCZDA-UHFFFAOYSA-N
XLogP8.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 58.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol (CID 22033143) is 3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCS(=O)CCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol?
The InChIKey is VTTMGPZGPQCZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F5O4S3/c1-28(22-9-11-23(36)12-10-22)21-40-27-20-24(37)13-14-25(27)26(28)8-4-2-3-5-16-41(38)18-7-19-42(39)17-6-15-29(31,32)30(33,34)35/h9-14,20,26,36-37H,2-8,15-19,21H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 654.83 g/mol, XLogP of 8.06, 16 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-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 22033143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).