2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid

C12H10F4O4S — CID 89308691

IUPAC2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid
SMILESC=C(C)C(=C)OCc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C12H10F4O4S/c1-5(2)6(3)20-4-7-8(13)10(15)12(21(17,18)19)11(16)9(7)14/h1,3-4H2,2H3,(H,17,18,19)
InChIKeyNBEUSFYSYZNSCI-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.10
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid

2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid (PubChem CID 89308691) has the molecular formula C12H10F4O4S and a molecular weight of 326.27 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid
PubChem CID89308691
Molecular FormulaC12H10F4O4S
Molecular Weight326.27 g/mol
Exact Mass326.02
IUPAC Name2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid
SMILESC=C(C)C(=C)OCc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C12H10F4O4S/c1-5(2)6(3)20-4-7-8(13)10(15)12(21(17,18)19)11(16)9(7)14/h1,3-4H2,2H3,(H,17,18,19)
InChIKeyNBEUSFYSYZNSCI-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118880239
acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 87347585
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
magnesium;hydride;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 174554834
sodium 2,3,5,6-tetrafluoro-4-sulfophenolate
CID 100932916
[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
CID 162135595
[2-oxo-2-[(2,3,4,5-tetrafluoro-6-methylphenyl)methoxy]ethyl] 2-methylprop-2-enoate
CID 163645138
ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid
CID 158963234
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
CID 142765455
bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid
CID 123479346

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid (CID 89308691) is 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid is C=C(C)C(=C)OCc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid?
The InChIKey is NBEUSFYSYZNSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O4S/c1-5(2)6(3)20-4-7-8(13)10(15)12(21(17,18)19)11(16)9(7)14/h1,3-4H2,2H3,(H,17,18,19).
What are the key properties of 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid has a molecular weight of 326.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid is sourced from PubChem (CID 89308691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).