3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid

C17H16O7S — CID 87357093

IUPAC3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCCOC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)cc(C(=O)O)c1
InChIInChI=1S/C17H16O7S/c1-3-23-17(20)13-8-12(16(18)19)9-14(10-13)24-25(21,22)15-6-4-11(2)5-7-15/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyCNPGSGPYWKWOEP-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.64
Rot. Bonds6

About 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid

3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid (PubChem CID 87357093) has the molecular formula C17H16O7S and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
PubChem CID87357093
Molecular FormulaC17H16O7S
Molecular Weight364.38 g/mol
Exact Mass364.06
IUPAC Name3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCCOC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)cc(C(=O)O)c1
InChIInChI=1S/C17H16O7S/c1-3-23-17(20)13-8-12(16(18)19)9-14(10-13)24-25(21,22)15-6-4-11(2)5-7-15/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyCNPGSGPYWKWOEP-UHFFFAOYSA-N
XLogP2.64
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
CID 88801735
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate
CID 162534889

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid?
The IUPAC name of 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid (CID 87357093) is 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid is CCOC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid?
The InChIKey is CNPGSGPYWKWOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O7S/c1-3-23-17(20)13-8-12(16(18)19)9-14(10-13)24-25(21,22)15-6-4-11(2)5-7-15/h4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid?
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid has a molecular weight of 364.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 87357093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).