methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium

C19H18NO9S3+ — CID 21023417

IUPACmethyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium
SMILESC[N+](c1cccc(SOOO)c1)(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C19H17NO9S3/c1-20(14-5-2-8-17(11-14)30-29-28-21,15-6-3-9-18(12-15)31(22,23)24)16-7-4-10-19(13-16)32(25,26)27/h2-13H,1H3,(H2-,21,22,23,24,25,26,27)/p+1
InChIKeyRYEVPUCZUXWCNU-UHFFFAOYSA-O
MW500.55 g/mol
LogP4.21
Rot. Bonds8

About methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium

methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium (PubChem CID 21023417) has the molecular formula C19H18NO9S3+ and a molecular weight of 500.55 g/mol. Its IUPAC name is methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium.

Molecular Properties

Compound Namemethyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium
PubChem CID21023417
Molecular FormulaC19H18NO9S3+
Molecular Weight500.55 g/mol
Exact Mass500.01
IUPAC Namemethyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium
SMILESC[N+](c1cccc(SOOO)c1)(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C19H17NO9S3/c1-20(14-5-2-8-17(11-14)30-29-28-21,15-6-3-9-18(12-15)31(22,23)24)16-7-4-10-19(13-16)32(25,26)27/h2-13H,1H3,(H2-,21,22,23,24,25,26,27)/p+1
InChIKeyRYEVPUCZUXWCNU-UHFFFAOYSA-O
XLogP4.21
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
CID 23531400
3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 89077880
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
CID 23524189
4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 58914091
3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
CID 59651291
3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid
CID 89222431
3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid
CID 168831732
CID 140583398
CID 140583398
5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 59940226
5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20605078
2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 21305692
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902

Frequently Asked Questions

What is the IUPAC name of methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium?
The IUPAC name of methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium (CID 21023417) is methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium.
What is the SMILES notation for methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium?
The canonical SMILES for methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium is C[N+](c1cccc(SOOO)c1)(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium?
The InChIKey is RYEVPUCZUXWCNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17NO9S3/c1-20(14-5-2-8-17(11-14)30-29-28-21,15-6-3-9-18(12-15)31(22,23)24)16-7-4-10-19(13-16)32(25,26)27/h2-13H,1H3,(H2-,21,22,23,24,25,26,27)/p+1.
What are the key properties of methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium?
methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium has a molecular weight of 500.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium is sourced from PubChem (CID 21023417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).