trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate

C25H15Na3O10S3 — CID 18356626

IUPACtrisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate
SMILESC=Cc1ccc(Cc2c(O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5ccc(c2S(=O)(=O)[O-])c3c45)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C25H18O10S3.3Na/c1-2-13-3-5-14(6-4-13)11-19-24(26)17-9-7-15-20(36(27,28)29)12-21(37(30,31)32)16-8-10-18(23(17)22(15)16)25(19)38(33,34)35;;;/h2-10,12,26H,1,11H2,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3
InChIKeySQNBEVBLBPIULS-UHFFFAOYSA-K
MW640.56 g/mol
LogP-5.75
Rot. Bonds6

About trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate

trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate (PubChem CID 18356626) has the molecular formula C25H15Na3O10S3 and a molecular weight of 640.56 g/mol. Its IUPAC name is trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametrisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate
PubChem CID18356626
Molecular FormulaC25H15Na3O10S3
Molecular Weight640.56 g/mol
Exact Mass639.95
IUPAC Nametrisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate
SMILESC=Cc1ccc(Cc2c(O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5ccc(c2S(=O)(=O)[O-])c3c45)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C25H18O10S3.3Na/c1-2-13-3-5-14(6-4-13)11-19-24(26)17-9-7-15-20(36(27,28)29)12-21(37(30,31)32)16-8-10-18(23(17)22(15)16)25(19)38(33,34)35;;;/h2-10,12,26H,1,11H2,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3
InChIKeySQNBEVBLBPIULS-UHFFFAOYSA-K
XLogP-5.75
TPSA191.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.56
LogP ≤ 5-5.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetrasodium;8-oxidopyrene-1,3,6-trisulfonate
CID 102350369
CID 159293484
CID 159293484
1-ethenyl-4-[[4-[[4-[(4-ethenylphenyl)methyl]phenyl]methyl]phenyl]methyl]benzene
CID 163649628
1,4-bis[(4-ethenylphenyl)methyl]benzene
CID 20738932
diazanium;4-ethenylbenzenesulfonate;chloride
CID 177250725
4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 59554726
tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 137262333
zinc bis(4-ethenylbenzenesulfonate)
CID 22931380
sodium 4-(4-ethenylphenyl)butane-1-sulfonate
CID 132599727
aluminum;magnesium;pentakis(4-ethenylbenzenesulfonate)
CID 175122600
3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid
CID 159170048
sodium 6-(4-ethenylphenyl)hexane-1-sulfonate
CID 166153146

Frequently Asked Questions

What is the IUPAC name of trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate?
The IUPAC name of trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate (CID 18356626) is trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate?
The canonical SMILES for trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate is C=Cc1ccc(Cc2c(O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5ccc(c2S(=O)(=O)[O-])c3c45)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate?
The InChIKey is SQNBEVBLBPIULS-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H18O10S3.3Na/c1-2-13-3-5-14(6-4-13)11-19-24(26)17-9-7-15-20(36(27,28)29)12-21(37(30,31)32)16-8-10-18(23(17)22(15)16)25(19)38(33,34)35;;;/h2-10,12,26H,1,11H2,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3.
What are the key properties of trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate?
trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate has a molecular weight of 640.56 g/mol, XLogP of -5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;7-[(4-ethenylphenyl)methyl]-8-hydroxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 18356626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).