trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate

C24H13ClN3Na3O9S3 — CID 6447348

IUPACtrisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate
SMILESO=S(=O)([O-])c1cc(Cl)ccc1/C=C/c1ccc(-n2nc3cc(S(=O)(=O)[O-])c4ccccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H16ClN3O9S3.3Na/c25-16-9-7-14(21(11-16)38(29,30)31)5-6-15-8-10-17(12-22(15)39(32,33)34)28-26-20-13-23(40(35,36)37)18-3-1-2-4-19(18)24(20)27-28;;;/h1-13H,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b6-5+;;;
InChIKeyUFCXXULTTJPNRZ-FWMLTEASSA-K
MW688.00 g/mol
LogP-5.88
Rot. Bonds6

About trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate

trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate (PubChem CID 6447348) has the molecular formula C24H13ClN3Na3O9S3 and a molecular weight of 688.00 g/mol. Its IUPAC name is trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate.

Molecular Properties

Compound Nametrisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate
PubChem CID6447348
Molecular FormulaC24H13ClN3Na3O9S3
Molecular Weight688.00 g/mol
Exact Mass686.92
IUPAC Nametrisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate
SMILESO=S(=O)([O-])c1cc(Cl)ccc1/C=C/c1ccc(-n2nc3cc(S(=O)(=O)[O-])c4ccccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H16ClN3O9S3.3Na/c25-16-9-7-14(21(11-16)38(29,30)31)5-6-15-8-10-17(12-22(15)39(32,33)34)28-26-20-13-23(40(35,36)37)18-3-1-2-4-19(18)24(20)27-28;;;/h1-13H,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b6-5+;;;
InChIKeyUFCXXULTTJPNRZ-FWMLTEASSA-K
XLogP-5.88
TPSA202.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.00
LogP ≤ 5-5.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 23669139
CID 23669139
CID 6436331
CID 6436331
CID 58693529
CID 58693529
CID 75749
CID 75749
CID 6447350
CID 6447350
CID 6538333
CID 6538333
CID 93067
CID 93067
CID 6449785
CID 6449785
CID 112630
CID 112630
CID 44146440
CID 44146440
CID 67229
CID 67229
CID 172397
CID 172397

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate?
The IUPAC name of trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate (CID 6447348) is trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate.
What is the SMILES notation for trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate?
The canonical SMILES for trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate is O=S(=O)([O-])c1cc(Cl)ccc1/C=C/c1ccc(-n2nc3cc(S(=O)(=O)[O-])c4ccccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate?
The InChIKey is UFCXXULTTJPNRZ-FWMLTEASSA-K. The full InChI is InChI=1S/C24H16ClN3O9S3.3Na/c25-16-9-7-14(21(11-16)38(29,30)31)5-6-15-8-10-17(12-22(15)39(32,33)34)28-26-20-13-23(40(35,36)37)18-3-1-2-4-19(18)24(20)27-28;;;/h1-13H,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b6-5+;;;.
What are the key properties of trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate?
trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate has a molecular weight of 688.00 g/mol, XLogP of -5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate is sourced from PubChem (CID 6447348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).