4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid

C15H12O11S2 — CID 87720781

IUPAC4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid
SMILESCOc1c(C(=O)O)cc(C(=O)O)cc1S(=O)(=O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H12O11S2/c1-25-13-9(15(18)19)6-8(14(16)17)7-12(13)28(23,24)26-10-4-2-3-5-11(10)27(20,21)22/h2-7H,1H3,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyZSKOUGJCNVQKRR-UHFFFAOYSA-N
MW432.38 g/mol
LogP1.11
Rot. Bonds7

About 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid

4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid (PubChem CID 87720781) has the molecular formula C15H12O11S2 and a molecular weight of 432.38 g/mol. Its IUPAC name is 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid
PubChem CID87720781
Molecular FormulaC15H12O11S2
Molecular Weight432.38 g/mol
Exact Mass431.98
IUPAC Name4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid
SMILESCOc1c(C(=O)O)cc(C(=O)O)cc1S(=O)(=O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H12O11S2/c1-25-13-9(15(18)19)6-8(14(16)17)7-12(13)28(23,24)26-10-4-2-3-5-11(10)27(20,21)22/h2-7H,1H3,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyZSKOUGJCNVQKRR-UHFFFAOYSA-N
XLogP1.11
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium;4,5-disulfobenzene-1,3-dicarboxylic acid;hydride
CID 174776590
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
benzoic acid;2-sulfobenzoic acid
CID 88764691
4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
CID 91179025
4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
CID 45413640
2-carboxyoxybenzenesulfonic acid
CID 18950115
methanamine;4-sulfobenzene-1,3-dicarboxylic acid
CID 173392445
lithium;2-sulfobenzoic acid;chloride
CID 87872456
ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid
CID 175529964
2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid
CID 3827486
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
CID 174951695

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid (CID 87720781) is 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid is COc1c(C(=O)O)cc(C(=O)O)cc1S(=O)(=O)Oc1ccccc1S(=O)(=O)O.
What is the InChIKey of 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid?
The InChIKey is ZSKOUGJCNVQKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O11S2/c1-25-13-9(15(18)19)6-8(14(16)17)7-12(13)28(23,24)26-10-4-2-3-5-11(10)27(20,21)22/h2-7H,1H3,(H,16,17)(H,18,19)(H,20,21,22).
What are the key properties of 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid?
4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid has a molecular weight of 432.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 87720781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).