4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid

C31H39F5O5S — CID 22033179

IUPAC4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid
SMILESCC1(c2ccc(C(=O)O)cc2)COc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H39F5O5S/c1-29(23-13-11-22(12-14-23)28(38)39)21-41-27-20-24(37)15-16-25(27)26(29)10-7-5-3-2-4-6-8-18-42(40)19-9-17-30(32,33)31(34,35)36/h11-16,20,26,37H,2-10,17-19,21H2,1H3,(H,38,39)
InChIKeyLLKIXNBCKKNIDD-UHFFFAOYSA-N
MW618.71 g/mol
LogP8.37
Rot. Bonds16

About 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid

4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid (PubChem CID 22033179) has the molecular formula C31H39F5O5S and a molecular weight of 618.71 g/mol. Its IUPAC name is 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid
PubChem CID22033179
Molecular FormulaC31H39F5O5S
Molecular Weight618.71 g/mol
Exact Mass618.24
IUPAC Name4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid
SMILESCC1(c2ccc(C(=O)O)cc2)COc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H39F5O5S/c1-29(23-13-11-22(12-14-23)28(38)39)21-41-27-20-24(37)15-16-25(27)26(29)10-7-5-3-2-4-6-8-18-42(40)19-9-17-30(32,33)31(34,35)36/h11-16,20,26,37H,2-10,17-19,21H2,1H3,(H,38,39)
InChIKeyLLKIXNBCKKNIDD-UHFFFAOYSA-N
XLogP8.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid?
The IUPAC name of 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid (CID 22033179) is 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid.
What is the SMILES notation for 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid?
The canonical SMILES for 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid is CC1(c2ccc(C(=O)O)cc2)COc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid?
The InChIKey is LLKIXNBCKKNIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5O5S/c1-29(23-13-11-22(12-14-23)28(38)39)21-41-27-20-24(37)15-16-25(27)26(29)10-7-5-3-2-4-6-8-18-42(40)19-9-17-30(32,33)31(34,35)36/h11-16,20,26,37H,2-10,17-19,21H2,1H3,(H,38,39).
What are the key properties of 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid?
4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid has a molecular weight of 618.71 g/mol, XLogP of 8.37, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid is sourced from PubChem (CID 22033179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).