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

C14H13F2O6S- — CID 59283741

IUPAC1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate
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)/p-1
InChIKeyCFELTECOOSGHOS-UHFFFAOYSA-M
MW347.32 g/mol
LogP2.45
Rot. Bonds7

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

1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate (PubChem CID 59283741) has the molecular formula C14H13F2O6S- and a molecular weight of 347.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate
PubChem CID59283741
Molecular FormulaC14H13F2O6S-
Molecular Weight347.32 g/mol
Exact Mass347.04
IUPAC Name1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate
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)/p-1
InChIKeyCFELTECOOSGHOS-UHFFFAOYSA-M
XLogP2.45
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate (CID 59283741) is 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate 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]oxyethanesulfonate?
The InChIKey is CFELTECOOSGHOS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate?
1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate has a molecular weight of 347.32 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]oxyethanesulfonate is sourced from PubChem (CID 59283741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).