2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid

C11H10F4O5S — CID 163919653

IUPAC2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid
SMILESC=C(C)C(=O)OC1(C)C(F)=C(F)C(S(=O)(=O)O)=C(F)C1F
InChIInChI=1S/C11H10F4O5S/c1-4(2)10(16)20-11(3)8(14)5(12)7(21(17,18)19)6(13)9(11)15/h8H,1H2,2-3H3,(H,17,18,19)
InChIKeyQZHUVVDVHMZRRQ-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.44
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid

2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 163919653) has the molecular formula C11H10F4O5S and a molecular weight of 330.26 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid
PubChem CID163919653
Molecular FormulaC11H10F4O5S
Molecular Weight330.26 g/mol
Exact Mass330.02
IUPAC Name2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid
SMILESC=C(C)C(=O)OC1(C)C(F)=C(F)C(S(=O)(=O)O)=C(F)C1F
InChIInChI=1S/C11H10F4O5S/c1-4(2)10(16)20-11(3)8(14)5(12)7(21(17,18)19)6(13)9(11)15/h8H,1H2,2-3H3,(H,17,18,19)
InChIKeyQZHUVVDVHMZRRQ-UHFFFAOYSA-N
XLogP2.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3,4,4,5,5,6,6-octafluorocyclohex-2-en-1-yl) 2-methylprop-2-enoate
CID 153278148
ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid
CID 158963234
methane;2-methylprop-2-enoic acid;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-methylprop-2-enoate
CID 173050268
1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid
CID 90822933
(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476848
(1,4-diethylcyclohexyl) 2-methylprop-2-enoate
CID 58844030
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 20820775
4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid
CID 88730575
[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate
CID 118501645
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 140650831
(6-fluoro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
CID 89475138

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid (CID 163919653) is 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid is C=C(C)C(=O)OC1(C)C(F)=C(F)C(S(=O)(=O)O)=C(F)C1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is QZHUVVDVHMZRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O5S/c1-4(2)10(16)20-11(3)8(14)5(12)7(21(17,18)19)6(13)9(11)15/h8H,1H2,2-3H3,(H,17,18,19).
What are the key properties of 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid?
2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 330.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 163919653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).