1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid

C14H20F2O9S — CID 90394998

IUPAC1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OCC(=O)OCCCCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O9S/c1-10(2)12(18)25-9-11(17)23-7-5-3-4-6-8-24-13(19)14(15,16)26(20,21)22/h1,3-9H2,2H3,(H,20,21,22)
InChIKeyAXTLPKBACLUBKL-UHFFFAOYSA-N
MW402.37 g/mol
LogP1.23
Rot. Bonds12

About 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid (PubChem CID 90394998) has the molecular formula C14H20F2O9S and a molecular weight of 402.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid
PubChem CID90394998
Molecular FormulaC14H20F2O9S
Molecular Weight402.37 g/mol
Exact Mass402.08
IUPAC Name1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OCC(=O)OCCCCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O9S/c1-10(2)12(18)25-9-11(17)23-7-5-3-4-6-8-24-13(19)14(15,16)26(20,21)22/h1,3-9H2,2H3,(H,20,21,22)
InChIKeyAXTLPKBACLUBKL-UHFFFAOYSA-N
XLogP1.23
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid
CID 90395010
ethene;[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 173091400
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid
CID 121360636
2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 164777408
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
CID 88573524
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
CID 88883230
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
1,1-difluoro-2-oxo-2-[4,4,5,5,5-pentafluoro-1-(2-methylprop-2-enoyloxy)pentan-2-yl]oxyethanesulfonic acid
CID 121360657

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid (CID 90394998) is 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid is C=C(C)C(=O)OCC(=O)OCCCCCCOC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid?
The InChIKey is AXTLPKBACLUBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O9S/c1-10(2)12(18)25-9-11(17)23-7-5-3-4-6-8-24-13(19)14(15,16)26(20,21)22/h1,3-9H2,2H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid has a molecular weight of 402.37 g/mol, XLogP of 1.23, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 90394998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).