1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid

C15H16F2O7S — CID 158925962

IUPAC1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
SMILESCc1cc(C)c(OC(=O)/C=C/C(=O)OCC(F)(F)S(=O)(=O)O)c(C)c1
InChIInChI=1S/C15H16F2O7S/c1-9-6-10(2)14(11(3)7-9)24-13(19)5-4-12(18)23-8-15(16,17)25(20,21)22/h4-7H,8H2,1-3H3,(H,20,21,22)/b5-4+
InChIKeyFNEXLJRXHHXNRH-SNAWJCMRSA-N
MW378.35 g/mol
LogP2.10
Rot. Bonds6

About 1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid

1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid (PubChem CID 158925962) has the molecular formula C15H16F2O7S and a molecular weight of 378.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
PubChem CID158925962
Molecular FormulaC15H16F2O7S
Molecular Weight378.35 g/mol
Exact Mass378.06
IUPAC Name1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
SMILESCc1cc(C)c(OC(=O)/C=C/C(=O)OCC(F)(F)S(=O)(=O)O)c(C)c1
InChIInChI=1S/C15H16F2O7S/c1-9-6-10(2)14(11(3)7-9)24-13(19)5-4-12(18)23-8-15(16,17)25(20,21)22/h4-7H,8H2,1-3H3,(H,20,21,22)/b5-4+
InChIKeyFNEXLJRXHHXNRH-SNAWJCMRSA-N
XLogP2.10
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid (CID 158925962) is 1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid is Cc1cc(C)c(OC(=O)/C=C/C(=O)OCC(F)(F)S(=O)(=O)O)c(C)c1.
What is the InChIKey of 1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid?
The InChIKey is FNEXLJRXHHXNRH-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16F2O7S/c1-9-6-10(2)14(11(3)7-9)24-13(19)5-4-12(18)23-8-15(16,17)25(20,21)22/h4-7H,8H2,1-3H3,(H,20,21,22)/b5-4+.
What are the key properties of 1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid has a molecular weight of 378.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid is sourced from PubChem (CID 158925962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).