4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid

C17H14O9S — CID 88801735

IUPAC4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
SMILESCCOC(=O)c1cccc(OS(=O)(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C17H14O9S/c1-2-25-17(22)10-4-3-5-11(8-10)26-27(23,24)12-6-7-13(15(18)19)14(9-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyZYALTXZQSFHNJA-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.03
Rot. Bonds7

About 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid

4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid (PubChem CID 88801735) has the molecular formula C17H14O9S and a molecular weight of 394.36 g/mol. Its IUPAC name is 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid.

Molecular Properties

Compound Name4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
PubChem CID88801735
Molecular FormulaC17H14O9S
Molecular Weight394.36 g/mol
Exact Mass394.04
IUPAC Name4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
SMILESCCOC(=O)c1cccc(OS(=O)(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C17H14O9S/c1-2-25-17(22)10-4-3-5-11(8-10)26-27(23,24)12-6-7-13(15(18)19)14(9-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyZYALTXZQSFHNJA-UHFFFAOYSA-N
XLogP2.03
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
CID 66714636
CID 66714636
sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
CID 175079130
ethyl benzoate;phthalic acid
CID 159584831
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate
CID 30326947
4-aminooxysulfonylphthalic acid
CID 118601515
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid?
The IUPAC name of 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid (CID 88801735) is 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid.
What is the SMILES notation for 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid?
The canonical SMILES for 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid is CCOC(=O)c1cccc(OS(=O)(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1.
What is the InChIKey of 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid?
The InChIKey is ZYALTXZQSFHNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O9S/c1-2-25-17(22)10-4-3-5-11(8-10)26-27(23,24)12-6-7-13(15(18)19)14(9-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid?
4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid has a molecular weight of 394.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid is sourced from PubChem (CID 88801735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).