2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid

C20H17NO8S2 — CID 45475412

IUPAC2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(OS(=O)(=O)c3ccccc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H17NO8S2/c1-28-15-9-7-14(8-10-15)21-30(24,25)17-11-12-19(18(13-17)20(22)23)29-31(26,27)16-5-3-2-4-6-16/h2-13,21H,1H3,(H,22,23)
InChIKeyQDPJFKZKKQIGLD-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.96
Rot. Bonds8

About 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid

2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid (PubChem CID 45475412) has the molecular formula C20H17NO8S2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
PubChem CID45475412
Molecular FormulaC20H17NO8S2
Molecular Weight463.49 g/mol
Exact Mass463.04
IUPAC Name2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(OS(=O)(=O)c3ccccc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H17NO8S2/c1-28-15-9-7-14(8-10-15)21-30(24,25)17-11-12-19(18(13-17)20(22)23)29-31(26,27)16-5-3-2-4-6-16/h2-13,21H,1H3,(H,22,23)
InChIKeyQDPJFKZKKQIGLD-UHFFFAOYSA-N
XLogP2.96
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.96
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

2-chloro-5-[[4-(4-methoxyanilino)phenyl]sulfamoyl]benzoic acid
CID 58937137
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid
CID 86786581
2-carboxy-4-[(4-methoxyphenyl)sulfonylamino]phenolate
CID 54710152
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68688879
5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid
CID 100820211
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
N-[2-(benzenesulfonyl)ethyl]-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55844976
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
N-(4-anilinophenyl)-4-methoxybenzenesulfonamide
CID 1011074

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid (CID 45475412) is 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid is COc1ccc(NS(=O)(=O)c2ccc(OS(=O)(=O)c3ccccc3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid?
The InChIKey is QDPJFKZKKQIGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO8S2/c1-28-15-9-7-14(8-10-15)21-30(24,25)17-11-12-19(18(13-17)20(22)23)29-31(26,27)16-5-3-2-4-6-16/h2-13,21H,1H3,(H,22,23).
What are the key properties of 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid?
2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid has a molecular weight of 463.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 45475412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).