dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide)

C144H126K2Li2N2Na6O56S14 — CID 161211669

IUPACdilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide)
SMILESC=C(C)C(=O)Cc1c[c-]c(-c2ccc(CC(=O)C(=C)C)cc2S(=O)(=O)[O-])cc1.C=C(C)C(=O)Cc1ccc(-c2ccc(CC(=O)C(=C)C)cc2S(=O)(=O)O)cc1.C=CC(=O)Cc1c[c-]c(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)[O-])cc1.C=CC(=O)Cc1c[c-]c(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)[O-])cc1.C=CC(=O)Cc1c[c-]c(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)[O-])cc1.C=CC(=O)Cc1ccc(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)O)cc1.C=CC(=O)N(C)c1c[c-]c(-c2ccc(N(C)C(=O)C=C)cc2S(=O)(=O)[O-])cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[K+].[K+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H22O5S.C22H21O5S.C20H19N2O5S.C20H18O5S.3C20H17O5S.2K.2Li.6Na.7O3S/c2*1-14(2)20(23)11-16-5-8-18(9-6-16)19-10-7-17(12-21(24)15(3)4)13-22(19)28(25,26)27;1-5-19(23)21(3)15-9-7-14(8-10-15)17-12-11-16(22(4)20(24)6-2)13-18(17)28(25,26)27;4*1-3-17(21)11-14-5-8-16(9-6-14)19-10-7-15(12-18(22)4-2)13-20(19)26(23,24)25;;;;;;;;;;;7*1-4(2)3/h5-10,13H,1,3,11-12H2,2,4H3,(H,25,26,27);5-8,10,13H,1,3,11-12H2,2,4H3,(H,25,26,27);5-7,9-13H,1-2H2,3-4H3,(H,25,26,27);3-10,13H,1-2,11-12H2,(H,23,24,25);3*3-8,10,13H,1-2,11-12H2,(H,23,24,25);;;;;;;;;;;;;;;;;/q;2*-1;;3*-1;10*+1;;;;;;;/p-5
InChIKeyPXZMMVVKCYZFMJ-UHFFFAOYSA-I
MW3459.51 g/mol
LogP-16.07
Rot. Bonds54

About dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide)

dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide) (PubChem CID 161211669) has the molecular formula C144H126K2Li2N2Na6O56S14 and a molecular weight of 3459.51 g/mol. Its IUPAC name is dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide).

Molecular Properties

Compound Namedilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide)
PubChem CID161211669
Molecular FormulaC144H126K2Li2N2Na6O56S14
Molecular Weight3459.51 g/mol
Exact Mass3456.21
IUPAC Namedilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide)
SMILESC=C(C)C(=O)Cc1c[c-]c(-c2ccc(CC(=O)C(=C)C)cc2S(=O)(=O)[O-])cc1.C=C(C)C(=O)Cc1ccc(-c2ccc(CC(=O)C(=C)C)cc2S(=O)(=O)O)cc1.C=CC(=O)Cc1c[c-]c(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)[O-])cc1.C=CC(=O)Cc1c[c-]c(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)[O-])cc1.C=CC(=O)Cc1c[c-]c(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)[O-])cc1.C=CC(=O)Cc1ccc(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)O)cc1.C=CC(=O)N(C)c1c[c-]c(-c2ccc(N(C)C(=O)C=C)cc2S(=O)(=O)[O-])cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[K+].[K+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H22O5S.C22H21O5S.C20H19N2O5S.C20H18O5S.3C20H17O5S.2K.2Li.6Na.7O3S/c2*1-14(2)20(23)11-16-5-8-18(9-6-16)19-10-7-17(12-21(24)15(3)4)13-22(19)28(25,26)27;1-5-19(23)21(3)15-9-7-14(8-10-15)17-12-11-16(22(4)20(24)6-2)13-18(17)28(25,26)27;4*1-3-17(21)11-14-5-8-16(9-6-14)19-10-7-15(12-18(22)4-2)13-20(19)26(23,24)25;;;;;;;;;;;7*1-4(2)3/h5-10,13H,1,3,11-12H2,2,4H3,(H,25,26,27);5-8,10,13H,1,3,11-12H2,2,4H3,(H,25,26,27);5-7,9-13H,1-2H2,3-4H3,(H,25,26,27);3-10,13H,1-2,11-12H2,(H,23,24,25);3*3-8,10,13H,1-2,11-12H2,(H,23,24,25);;;;;;;;;;;;;;;;;/q;2*-1;;3*-1;10*+1;;;;;;;/p-5
InChIKeyPXZMMVVKCYZFMJ-UHFFFAOYSA-I
XLogP-16.07
TPSA998.67 Ų
H-Bond Donors2
H-Bond Acceptors54
Rotatable Bonds54
Heavy Atoms226
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003459.51
LogP ≤ 5-16.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1054

Analyze dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide)?
The IUPAC name of dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide) (CID 161211669) is dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide).
What is the SMILES notation for dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide)?
The canonical SMILES for dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide) is C=C(C)C(=O)Cc1c[c-]c(-c2ccc(CC(=O)C(=C)C)cc2S(=O)(=O)[O-])cc1.C=C(C)C(=O)Cc1ccc(-c2ccc(CC(=O)C(=C)C)cc2S(=O)(=O)O)cc1.C=CC(=O)Cc1c[c-]c(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)[O-])cc1.C=CC(=O)Cc1c[c-]c(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)[O-])cc1.C=CC(=O)Cc1c[c-]c(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)[O-])cc1.C=CC(=O)Cc1ccc(-c2ccc(CC(=O)C=C)cc2S(=O)(=O)O)cc1.C=CC(=O)N(C)c1c[c-]c(-c2ccc(N(C)C(=O)C=C)cc2S(=O)(=O)[O-])cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[K+].[K+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide)?
The InChIKey is PXZMMVVKCYZFMJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H22O5S.C22H21O5S.C20H19N2O5S.C20H18O5S.3C20H17O5S.2K.2Li.6Na.7O3S/c2*1-14(2)20(23)11-16-5-8-18(9-6-16)19-10-7-17(12-21(24)15(3)4)13-22(19)28(25,26)27;1-5-19(23)21(3)15-9-7-14(8-10-15)17-12-11-16(22(4)20(24)6-2)13-18(17)28(25,26)27;4*1-3-17(21)11-14-5-8-16(9-6-14)19-10-7-15(12-18(22)4-2)13-20(19)26(23,24)25;;;;;;;;;;;7*1-4(2)3/h5-10,13H,1,3,11-12H2,2,4H3,(H,25,26,27);5-8,10,13H,1,3,11-12H2,2,4H3,(H,25,26,27);5-7,9-13H,1-2H2,3-4H3,(H,25,26,27);3-10,13H,1-2,11-12H2,(H,23,24,25);3*3-8,10,13H,1-2,11-12H2,(H,23,24,25);;;;;;;;;;;;;;;;;/q;2*-1;;3*-1;10*+1;;;;;;;/p-5.
What are the key properties of dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide)?
dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide) has a molecular weight of 3459.51 g/mol, XLogP of -16.07, 54 rotatable bonds, 2 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;dipotassium;hexasodium;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate;5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid;5-[methyl(prop-2-enoyl)amino]-2-[4-[methyl(prop-2-enoyl)amino]benzene-6-id-1-yl]benzenesulfonate;tris(5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)benzene-6-id-1-yl]benzenesulfonate);5-(2-oxobut-3-enyl)-2-[4-(2-oxobut-3-enyl)phenyl]benzenesulfonic acid;heptakis(sulfur trioxide) is sourced from PubChem (CID 161211669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).