4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid

C15H12O7S — CID 4737368

IUPAC4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
SMILESCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12O7S/c1-21-15(18)12-4-2-3-5-13(12)22-23(19,20)11-8-6-10(7-9-11)14(16)17/h2-9H,1H3,(H,16,17)
InChIKeyLFCQATMCICLDDT-UHFFFAOYSA-N
MW336.32 g/mol
LogP1.94
Rot. Bonds5

About 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid

4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid (PubChem CID 4737368) has the molecular formula C15H12O7S and a molecular weight of 336.32 g/mol. Its IUPAC name is 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
PubChem CID4737368
Molecular FormulaC15H12O7S
Molecular Weight336.32 g/mol
Exact Mass336.03
IUPAC Name4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
SMILESCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12O7S/c1-21-15(18)12-4-2-3-5-13(12)22-23(19,20)11-8-6-10(7-9-11)14(16)17/h2-9H,1H3,(H,16,17)
InChIKeyLFCQATMCICLDDT-UHFFFAOYSA-N
XLogP1.94
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-phenylphenoxy)sulfonylbenzoate
CID 26526975
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate
CID 26527751
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
ethane;methyl 2-methoxybenzoate
CID 178037044
4-aminobenzoic acid;methyl 2-aminobenzoate
CID 174874321
methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate
CID 168860625
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid?
The IUPAC name of 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid (CID 4737368) is 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid.
What is the SMILES notation for 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid?
The canonical SMILES for 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid is COC(=O)c1ccccc1OS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid?
The InChIKey is LFCQATMCICLDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O7S/c1-21-15(18)12-4-2-3-5-13(12)22-23(19,20)11-8-6-10(7-9-11)14(16)17/h2-9H,1H3,(H,16,17).
What are the key properties of 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid?
4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid has a molecular weight of 336.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid is sourced from PubChem (CID 4737368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).