3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate

C20H17O9S- — CID 59655655

IUPAC3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate
SMILESCCC(=O)c1cc(C(=O)OCC(=O)c2ccc(C(=O)OC)cc2)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C20H18O9S/c1-3-17(21)14-8-15(10-16(9-14)30(25,26)27)20(24)29-11-18(22)12-4-6-13(7-5-12)19(23)28-2/h4-10H,3,11H2,1-2H3,(H,25,26,27)/p-1
InChIKeySJPNHJOPPAIYEU-UHFFFAOYSA-M
MW433.41 g/mol
LogP2.01
Rot. Bonds8

About 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate

3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate (PubChem CID 59655655) has the molecular formula C20H17O9S- and a molecular weight of 433.41 g/mol. Its IUPAC name is 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate.

Molecular Properties

Compound Name3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate
PubChem CID59655655
Molecular FormulaC20H17O9S-
Molecular Weight433.41 g/mol
Exact Mass433.06
IUPAC Name3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate
SMILESCCC(=O)c1cc(C(=O)OCC(=O)c2ccc(C(=O)OC)cc2)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C20H18O9S/c1-3-17(21)14-8-15(10-16(9-14)30(25,26)27)20(24)29-11-18(22)12-4-6-13(7-5-12)19(23)28-2/h4-10H,3,11H2,1-2H3,(H,25,26,27)/p-1
InChIKeySJPNHJOPPAIYEU-UHFFFAOYSA-M
XLogP2.01
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
CID 162339250
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55312802
1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55314712
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633
sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
CID 158872572
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
4-propanoylbenzenesulfonamide
CID 70209431
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate?
The IUPAC name of 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate (CID 59655655) is 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate.
What is the SMILES notation for 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate?
The canonical SMILES for 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate is CCC(=O)c1cc(C(=O)OCC(=O)c2ccc(C(=O)OC)cc2)cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate?
The InChIKey is SJPNHJOPPAIYEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18O9S/c1-3-17(21)14-8-15(10-16(9-14)30(25,26)27)20(24)29-11-18(22)12-4-6-13(7-5-12)19(23)28-2/h4-10H,3,11H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate?
3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate has a molecular weight of 433.41 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate is sourced from PubChem (CID 59655655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).