2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol

C32H43F5O4S — CID 22033013

IUPAC2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCC(CO)(CO)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H43F5O4S/c1-29(23-10-12-24(40)13-11-23)22-42-28-19-25(41)14-15-26(28)27(29)9-6-4-2-3-5-7-16-30(20-38,21-39)17-8-18-31(33,34)32(35,36)37/h10-15,19,27,38-41H,2-9,16-18,20-22H2,1H3
InChIKeyLKJBNZHOHSNQSA-UHFFFAOYSA-N
MW618.75 g/mol
LogP8.70
Rot. Bonds16

About 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol

2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol (PubChem CID 22033013) has the molecular formula C32H43F5O4S and a molecular weight of 618.75 g/mol. Its IUPAC name is 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol
PubChem CID22033013
Molecular FormulaC32H43F5O4S
Molecular Weight618.75 g/mol
Exact Mass618.28
IUPAC Name2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCC(CO)(CO)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H43F5O4S/c1-29(23-10-12-24(40)13-11-23)22-42-28-19-25(41)14-15-26(28)27(29)9-6-4-2-3-5-7-16-30(20-38,21-39)17-8-18-31(33,34)32(35,36)37/h10-15,19,27,38-41H,2-9,16-18,20-22H2,1H3
InChIKeyLKJBNZHOHSNQSA-UHFFFAOYSA-N
XLogP8.70
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 58.70
H-Bond Donors ≤ 54
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 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol?
The IUPAC name of 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol (CID 22033013) is 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol.
What is the SMILES notation for 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol?
The canonical SMILES for 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCC(CO)(CO)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol?
The InChIKey is LKJBNZHOHSNQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F5O4S/c1-29(23-10-12-24(40)13-11-23)22-42-28-19-25(41)14-15-26(28)27(29)9-6-4-2-3-5-7-16-30(20-38,21-39)17-8-18-31(33,34)32(35,36)37/h10-15,19,27,38-41H,2-9,16-18,20-22H2,1H3.
What are the key properties of 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol?
2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol has a molecular weight of 618.75 g/mol, XLogP of 8.70, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol is sourced from PubChem (CID 22033013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).