2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid

C17H14O8S — CID 88611133

IUPAC2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid
SMILESCOC(=O)c1ccccc1CC(Oc1ccc(C(=O)O)c(O)c1)=S(=O)=O
InChIInChI=1S/C17H14O8S/c1-24-17(21)12-5-3-2-4-10(12)8-15(26(22)23)25-11-6-7-13(16(19)20)14(18)9-11/h2-7,9,18H,8H2,1H3,(H,19,20)
InChIKeyQZLQZTRJSBPRNI-UHFFFAOYSA-N
MW378.36 g/mol
LogP1.51
Rot. Bonds5

About 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid

2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid (PubChem CID 88611133) has the molecular formula C17H14O8S and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid
PubChem CID88611133
Molecular FormulaC17H14O8S
Molecular Weight378.36 g/mol
Exact Mass378.04
IUPAC Name2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid
SMILESCOC(=O)c1ccccc1CC(Oc1ccc(C(=O)O)c(O)c1)=S(=O)=O
InChIInChI=1S/C17H14O8S/c1-24-17(21)12-5-3-2-4-10(12)8-15(26(22)23)25-11-6-7-13(16(19)20)14(18)9-11/h2-7,9,18H,8H2,1H3,(H,19,20)
InChIKeyQZLQZTRJSBPRNI-UHFFFAOYSA-N
XLogP1.51
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-chlorophenyl)-1-sulfonylethoxy]-2-hydroxybenzoic acid
CID 88611134
2-hydroxy-4-(1-sulfonylpropoxy)benzoic acid
CID 19105944
2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid
CID 91863774
4-[(2-fluorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91682681
4-[(2-chlorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91679064
2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
4-(2-aminoacetyl)oxy-2-hydroxybenzoic acid
CID 54434813
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid
CID 160711335
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid?
The IUPAC name of 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid (CID 88611133) is 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid is COC(=O)c1ccccc1CC(Oc1ccc(C(=O)O)c(O)c1)=S(=O)=O.
What is the InChIKey of 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid?
The InChIKey is QZLQZTRJSBPRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O8S/c1-24-17(21)12-5-3-2-4-10(12)8-15(26(22)23)25-11-6-7-13(16(19)20)14(18)9-11/h2-7,9,18H,8H2,1H3,(H,19,20).
What are the key properties of 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid?
2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid has a molecular weight of 378.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-(2-methoxycarbonylphenyl)-1-sulfonylethoxy]benzoic acid is sourced from PubChem (CID 88611133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).