1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid

C14H14F2O6S — CID 59283742

IUPAC1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid
SMILESC=C(C)C(=C)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C14H14F2O6S/c1-9(2)10(3)22-12-6-4-5-11(7-12)13(17)21-8-14(15,16)23(18,19)20/h4-7H,1,3,8H2,2H3,(H,18,19,20)
InChIKeyCFELTECOOSGHOS-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.79
Rot. Bonds7

About 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid

1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid (PubChem CID 59283742) has the molecular formula C14H14F2O6S and a molecular weight of 348.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid
PubChem CID59283742
Molecular FormulaC14H14F2O6S
Molecular Weight348.32 g/mol
Exact Mass348.05
IUPAC Name1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid
SMILESC=C(C)C(=C)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C14H14F2O6S/c1-9(2)10(3)22-12-6-4-5-11(7-12)13(17)21-8-14(15,16)23(18,19)20/h4-7H,1,3,8H2,2H3,(H,18,19,20)
InChIKeyCFELTECOOSGHOS-UHFFFAOYSA-N
XLogP2.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid (CID 59283742) is 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid is C=C(C)C(=C)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid?
The InChIKey is CFELTECOOSGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O6S/c1-9(2)10(3)22-12-6-4-5-11(7-12)13(17)21-8-14(15,16)23(18,19)20/h4-7H,1,3,8H2,2H3,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid has a molecular weight of 348.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 59283742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).