1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid

C16H18F2O9S — CID 163698705

IUPAC1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(OC(C)OCCOC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C16H18F2O9S/c1-10(2)14(19)27-13-6-4-12(5-7-13)26-11(3)24-8-9-25-15(20)16(17,18)28(21,22)23/h4-7,11H,1,8-9H2,2-3H3,(H,21,22,23)
InChIKeyJZCFZXXNBACYHB-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.93
Rot. Bonds10

About 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid (PubChem CID 163698705) has the molecular formula C16H18F2O9S and a molecular weight of 424.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid
PubChem CID163698705
Molecular FormulaC16H18F2O9S
Molecular Weight424.37 g/mol
Exact Mass424.06
IUPAC Name1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(OC(C)OCCOC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C16H18F2O9S/c1-10(2)14(19)27-13-6-4-12(5-7-13)26-11(3)24-8-9-25-15(20)16(17,18)28(21,22)23/h4-7,11H,1,8-9H2,2-3H3,(H,21,22,23)
InChIKeyJZCFZXXNBACYHB-UHFFFAOYSA-N
XLogP1.93
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-[4-[bis[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 58876667
2-[1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 176740802
2-[1-[4-[1-(2-methylprop-2-enoyloxy)-2-propan-2-yloxyethyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 167354285
1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid
CID 170225248
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid
CID 90394998
2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
CID 58372354
1-[4-[[4-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22602054
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid
CID 87412488

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid (CID 163698705) is 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid is C=C(C)C(=O)Oc1ccc(OC(C)OCCOC(=O)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid?
The InChIKey is JZCFZXXNBACYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O9S/c1-10(2)14(19)27-13-6-4-12(5-7-13)26-11(3)24-8-9-25-15(20)16(17,18)28(21,22)23/h4-7,11H,1,8-9H2,2-3H3,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid has a molecular weight of 424.37 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 163698705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).