3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate

C21H18NO9S3-3 — CID 21023408

IUPAC3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(CN(Cc2cccc(SOO[O-])c2)Cc2cccc(S(=O)(=O)[O-])c2)c1
InChIInChI=1S/C21H21NO9S3/c23-30-31-32-19-7-1-4-16(10-19)13-22(14-17-5-2-8-20(11-17)33(24,25)26)15-18-6-3-9-21(12-18)34(27,28)29/h1-12,23H,13-15H2,(H,24,25,26)(H,27,28,29)/p-3
InChIKeyVWJKTKZRNPGOTO-UHFFFAOYSA-K
MW524.57 g/mol
LogP1.93
Rot. Bonds11

About 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate

3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate (PubChem CID 21023408) has the molecular formula C21H18NO9S3-3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate.

Molecular Properties

Compound Name3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate
PubChem CID21023408
Molecular FormulaC21H18NO9S3-3
Molecular Weight524.57 g/mol
Exact Mass524.02
IUPAC Name3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(CN(Cc2cccc(SOO[O-])c2)Cc2cccc(S(=O)(=O)[O-])c2)c1
InChIInChI=1S/C21H21NO9S3/c23-30-31-32-19-7-1-4-16(10-19)13-22(14-17-5-2-8-20(11-17)33(24,25)26)15-18-6-3-9-21(12-18)34(27,28)29/h1-12,23H,13-15H2,(H,24,25,26)(H,27,28,29)/p-3
InChIKeyVWJKTKZRNPGOTO-UHFFFAOYSA-K
XLogP1.93
TPSA159.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate
CID 59487946
5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 169293338
sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 59002052
disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate
CID 58783011
disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate
CID 58716222
3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 89077880
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346
pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 22964943
3-(diethylaminomethyl)benzenesulfonyl chloride
CID 43363694
sodium 3-oxidoperoxysulfanylbenzoyl chloride
CID 18336390
CID 160618758
CID 160618758
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate?
The IUPAC name of 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate (CID 21023408) is 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate.
What is the SMILES notation for 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate?
The canonical SMILES for 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate is O=S(=O)([O-])c1cccc(CN(Cc2cccc(SOO[O-])c2)Cc2cccc(S(=O)(=O)[O-])c2)c1.
What is the InChIKey of 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate?
The InChIKey is VWJKTKZRNPGOTO-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H21NO9S3/c23-30-31-32-19-7-1-4-16(10-19)13-22(14-17-5-2-8-20(11-17)33(24,25)26)15-18-6-3-9-21(12-18)34(27,28)29/h1-12,23H,13-15H2,(H,24,25,26)(H,27,28,29)/p-3.
What are the key properties of 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate?
3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate has a molecular weight of 524.57 g/mol, XLogP of 1.93, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate is sourced from PubChem (CID 21023408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).