1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate

C19H15F2O9S- — CID 166007915

IUPAC1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H16F2O9S/c1-11(19(20,21)31(25,26)27)29-16(22)12-7-9-13(10-8-12)17(23)30-15-6-4-3-5-14(15)18(24)28-2/h3-11H,1-2H3,(H,25,26,27)/p-1
InChIKeyASRUYHKSWQOLSN-UHFFFAOYSA-M
MW457.38 g/mol
LogP2.38
Rot. Bonds7

About 1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate

1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate (PubChem CID 166007915) has the molecular formula C19H15F2O9S- and a molecular weight of 457.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate
PubChem CID166007915
Molecular FormulaC19H15F2O9S-
Molecular Weight457.38 g/mol
Exact Mass457.04
IUPAC Name1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H16F2O9S/c1-11(19(20,21)31(25,26)27)29-16(22)12-7-9-13(10-8-12)17(23)30-15-6-4-3-5-14(15)18(24)28-2/h3-11H,1-2H3,(H,25,26,27)/p-1
InChIKeyASRUYHKSWQOLSN-UHFFFAOYSA-M
XLogP2.38
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate (CID 166007915) is 1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate is COC(=O)c1ccccc1OC(=O)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate?
The InChIKey is ASRUYHKSWQOLSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16F2O9S/c1-11(19(20,21)31(25,26)27)29-16(22)12-7-9-13(10-8-12)17(23)30-15-6-4-3-5-14(15)18(24)28-2/h3-11H,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate?
1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate has a molecular weight of 457.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-(2-methoxycarbonylphenoxy)carbonylbenzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 166007915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).