2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate

C21H21F2O9S- — CID 177106464

IUPAC2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC(CCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H22F2O9S/c1-20(14-2-6-16(24)7-3-14,15-4-8-17(25)9-5-15)11-10-18(26)31-12-13-32-19(27)21(22,23)33(28,29)30/h2-9,24-25H,10-13H2,1H3,(H,28,29,30)/p-1
InChIKeyRAFVQNUFGCWJPB-UHFFFAOYSA-M
MW487.45 g/mol
LogP2.41
Rot. Bonds10

About 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate

2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 177106464) has the molecular formula C21H21F2O9S- and a molecular weight of 487.45 g/mol. Its IUPAC name is 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID177106464
Molecular FormulaC21H21F2O9S-
Molecular Weight487.45 g/mol
Exact Mass487.09
IUPAC Name2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC(CCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H22F2O9S/c1-20(14-2-6-16(24)7-3-14,15-4-8-17(25)9-5-15)11-10-18(26)31-12-13-32-19(27)21(22,23)33(28,29)30/h2-9,24-25H,10-13H2,1H3,(H,28,29,30)/p-1
InChIKeyRAFVQNUFGCWJPB-UHFFFAOYSA-M
XLogP2.41
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 58703870
CID 58703870
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
methyl 3,3-bis(4-hydroxyphenyl)butanoate
CID 54082029
1,1,2,2-tetrafluoro-4-(4-hydroxybenzoyl)oxybutane-1-sulfonate
CID 164728330
propyl 2,2-bis(4-hydroxyphenyl)propanoate
CID 139611231
[8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate
CID 165395716
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
CID 158053482
2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87124147
ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate
CID 20685431
undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 70465048
N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide
CID 139498366
4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 177106464) is 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate is CC(CCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is RAFVQNUFGCWJPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22F2O9S/c1-20(14-2-6-16(24)7-3-14,15-4-8-17(25)9-5-15)11-10-18(26)31-12-13-32-19(27)21(22,23)33(28,29)30/h2-9,24-25H,10-13H2,1H3,(H,28,29,30)/p-1.
What are the key properties of 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 487.45 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,4-bis(4-hydroxyphenyl)pentanoyloxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 177106464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).