1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid

C18H16F2O7S — CID 159370302

IUPAC1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid
SMILESCc1cc(C)c(C)c(C(=O)Oc2ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc2)c1
InChIInChI=1S/C18H16F2O7S/c1-10-8-11(2)12(3)15(9-10)16(21)26-13-4-6-14(7-5-13)27-17(22)18(19,20)28(23,24)25/h4-9H,1-3H3,(H,23,24,25)
InChIKeyIAHPFKATPVZGPU-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.22
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid (PubChem CID 159370302) has the molecular formula C18H16F2O7S and a molecular weight of 414.38 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid
PubChem CID159370302
Molecular FormulaC18H16F2O7S
Molecular Weight414.38 g/mol
Exact Mass414.06
IUPAC Name1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid
SMILESCc1cc(C)c(C)c(C(=O)Oc2ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc2)c1
InChIInChI=1S/C18H16F2O7S/c1-10-8-11(2)12(3)15(9-10)16(21)26-13-4-6-14(7-5-13)27-17(22)18(19,20)28(23,24)25/h4-9H,1-3H3,(H,23,24,25)
InChIKeyIAHPFKATPVZGPU-UHFFFAOYSA-N
XLogP3.22
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid (CID 159370302) is 1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid is Cc1cc(C)c(C)c(C(=O)Oc2ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc2)c1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid?
The InChIKey is IAHPFKATPVZGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O7S/c1-10-8-11(2)12(3)15(9-10)16(21)26-13-4-6-14(7-5-13)27-17(22)18(19,20)28(23,24)25/h4-9H,1-3H3,(H,23,24,25).
What are the key properties of 1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid has a molecular weight of 414.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid is sourced from PubChem (CID 159370302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).