2,6-bis(phenoxycarbonyl)benzenesulfonic acid

C20H14O7S — CID 150947003

IUPAC2,6-bis(phenoxycarbonyl)benzenesulfonic acid
SMILESO=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C20H14O7S/c21-19(26-14-8-3-1-4-9-14)16-12-7-13-17(18(16)28(23,24)25)20(22)27-15-10-5-2-6-11-15/h1-13H,(H,23,24,25)
InChIKeyLJGUWXACMHQNPG-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.37
Rot. Bonds5

About 2,6-bis(phenoxycarbonyl)benzenesulfonic acid

2,6-bis(phenoxycarbonyl)benzenesulfonic acid (PubChem CID 150947003) has the molecular formula C20H14O7S and a molecular weight of 398.39 g/mol. Its IUPAC name is 2,6-bis(phenoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,6-bis(phenoxycarbonyl)benzenesulfonic acid
PubChem CID150947003
Molecular FormulaC20H14O7S
Molecular Weight398.39 g/mol
Exact Mass398.05
IUPAC Name2,6-bis(phenoxycarbonyl)benzenesulfonic acid
SMILESO=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C20H14O7S/c21-19(26-14-8-3-1-4-9-14)16-12-7-13-17(18(16)28(23,24)25)20(22)27-15-10-5-2-6-11-15/h1-13H,(H,23,24,25)
InChIKeyLJGUWXACMHQNPG-UHFFFAOYSA-N
XLogP3.37
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.37
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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Related Compounds

2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
phenyl 3-fluoro-2-hydroxybenzoate
CID 13004451
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
potassium;2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173123747
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 2-iodobenzoate
CID 11416063
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
phenyl 2-acetylbenzoate
CID 102060857
2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid
CID 139815429
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520
phenyl 2-phenoxybenzoate
CID 2471273

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(phenoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2,6-bis(phenoxycarbonyl)benzenesulfonic acid (CID 150947003) is 2,6-bis(phenoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2,6-bis(phenoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2,6-bis(phenoxycarbonyl)benzenesulfonic acid is O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1S(=O)(=O)O.
What is the InChIKey of 2,6-bis(phenoxycarbonyl)benzenesulfonic acid?
The InChIKey is LJGUWXACMHQNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O7S/c21-19(26-14-8-3-1-4-9-14)16-12-7-13-17(18(16)28(23,24)25)20(22)27-15-10-5-2-6-11-15/h1-13H,(H,23,24,25).
What are the key properties of 2,6-bis(phenoxycarbonyl)benzenesulfonic acid?
2,6-bis(phenoxycarbonyl)benzenesulfonic acid has a molecular weight of 398.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(phenoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 150947003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).