tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate

C77H88Na4O31S4 — CID 158060465

IUPACtetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate
SMILESCC.CC.CCCCc1cc(O)cc(C)c1O.Cc1cc(O)c(C)cc1O.Cc1cc(O)c(C)cc1O.Cc1cc(O)cc(C)c1O.O=S(=O)([O-])c1c(O)cc(O)c2ccccc12.O=S(=O)([O-])c1c[c-]c(O)c(O)c1.O=S(=O)([O-])c1cc(O)c(O)c(O)c1.O=S(=O)=O.Oc1cc2ccccc2cc1O.Oc1ccccc1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H16O2.C10H8O5S.C10H8O2.3C8H10O2.C6H6O6S.C6H5O5S.C6H6O2.2C2H6.4Na.O3S/c1-3-4-5-9-7-10(12)6-8(2)11(9)13;11-8-5-9(12)10(16(13,14)15)7-4-2-1-3-6(7)8;11-9-5-7-3-1-2-4-8(7)6-10(9)12;2*1-5-3-8(10)6(2)4-7(5)9;1-5-3-7(9)4-6(2)8(5)10;7-4-1-3(13(10,11)12)2-5(8)6(4)9;7-5-2-1-4(3-6(5)8)12(9,10)11;7-5-3-1-2-4-6(5)8;2*1-2;;;;;1-4(2)3/h6-7,12-13H,3-5H2,1-2H3;1-5,11-12H,(H,13,14,15);1-6,11-12H;3*3-4,9-10H,1-2H3;1-2,7-9H,(H,10,11,12);1,3,7-8H,(H,9,10,11);1-4,7-8H;2*1-2H3;;;;;/q;;;;;;;-1;;;;4*+1;/p-3
InChIKeySUSRLLUWBCRDKC-UHFFFAOYSA-K
MW1729.75 g/mol
LogP0.97
Rot. Bonds6

About tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate

tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate (PubChem CID 158060465) has the molecular formula C77H88Na4O31S4 and a molecular weight of 1729.75 g/mol. Its IUPAC name is tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate.

Molecular Properties

Compound Nametetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate
PubChem CID158060465
Molecular FormulaC77H88Na4O31S4
Molecular Weight1729.75 g/mol
Exact Mass1728.38
IUPAC Nametetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate
SMILESCC.CC.CCCCc1cc(O)cc(C)c1O.Cc1cc(O)c(C)cc1O.Cc1cc(O)c(C)cc1O.Cc1cc(O)cc(C)c1O.O=S(=O)([O-])c1c(O)cc(O)c2ccccc12.O=S(=O)([O-])c1c[c-]c(O)c(O)c1.O=S(=O)([O-])c1cc(O)c(O)c(O)c1.O=S(=O)=O.Oc1cc2ccccc2cc1O.Oc1ccccc1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H16O2.C10H8O5S.C10H8O2.3C8H10O2.C6H6O6S.C6H5O5S.C6H6O2.2C2H6.4Na.O3S/c1-3-4-5-9-7-10(12)6-8(2)11(9)13;11-8-5-9(12)10(16(13,14)15)7-4-2-1-3-6(7)8;11-9-5-7-3-1-2-4-8(7)6-10(9)12;2*1-5-3-8(10)6(2)4-7(5)9;1-5-3-7(9)4-6(2)8(5)10;7-4-1-3(13(10,11)12)2-5(8)6(4)9;7-5-2-1-4(3-6(5)8)12(9,10)11;7-5-3-1-2-4-6(5)8;2*1-2;;;;;1-4(2)3/h6-7,12-13H,3-5H2,1-2H3;1-5,11-12H,(H,13,14,15);1-6,11-12H;3*3-4,9-10H,1-2H3;1-2,7-9H,(H,10,11,12);1,3,7-8H,(H,9,10,11);1-4,7-8H;2*1-2H3;;;;;/q;;;;;;;-1;;;;4*+1;/p-3
InChIKeySUSRLLUWBCRDKC-UHFFFAOYSA-K
XLogP0.97
TPSA607.18 Ų
H-Bond Donors19
H-Bond Acceptors31
Rotatable Bonds6
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.75
LogP ≤ 50.97
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate with MolForge

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Related Compounds

sodium 2,4-di(undecyl)naphthalene-1-sulfonate
CID 101324350
disodium;3,4-dihydroxybenzene-5-ide-1-sulfonate
CID 59657177
potassium 2,4-di(tridecyl)naphthalene-1-sulfonate
CID 101322693
potassium 2,4-dihexylnaphthalene-1-sulfonate
CID 101322546
barium(2+);bis(2,4-diheptylnaphthalene-1-sulfonate)
CID 101318938
calcium bis(2,4-dihexylnaphthalene-1-sulfonate)
CID 101324535
potassium 2,4-dioctylnaphthalene-1-sulfonate
CID 101322588
copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411

Frequently Asked Questions

What is the IUPAC name of tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate?
The IUPAC name of tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate (CID 158060465) is tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate.
What is the SMILES notation for tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate?
The canonical SMILES for tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate is CC.CC.CCCCc1cc(O)cc(C)c1O.Cc1cc(O)c(C)cc1O.Cc1cc(O)c(C)cc1O.Cc1cc(O)cc(C)c1O.O=S(=O)([O-])c1c(O)cc(O)c2ccccc12.O=S(=O)([O-])c1c[c-]c(O)c(O)c1.O=S(=O)([O-])c1cc(O)c(O)c(O)c1.O=S(=O)=O.Oc1cc2ccccc2cc1O.Oc1ccccc1O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate?
The InChIKey is SUSRLLUWBCRDKC-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H16O2.C10H8O5S.C10H8O2.3C8H10O2.C6H6O6S.C6H5O5S.C6H6O2.2C2H6.4Na.O3S/c1-3-4-5-9-7-10(12)6-8(2)11(9)13;11-8-5-9(12)10(16(13,14)15)7-4-2-1-3-6(7)8;11-9-5-7-3-1-2-4-8(7)6-10(9)12;2*1-5-3-8(10)6(2)4-7(5)9;1-5-3-7(9)4-6(2)8(5)10;7-4-1-3(13(10,11)12)2-5(8)6(4)9;7-5-2-1-4(3-6(5)8)12(9,10)11;7-5-3-1-2-4-6(5)8;2*1-2;;;;;1-4(2)3/h6-7,12-13H,3-5H2,1-2H3;1-5,11-12H,(H,13,14,15);1-6,11-12H;3*3-4,9-10H,1-2H3;1-2,7-9H,(H,10,11,12);1,3,7-8H,(H,9,10,11);1-4,7-8H;2*1-2H3;;;;;/q;;;;;;;-1;;;;4*+1;/p-3.
What are the key properties of tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate?
tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate has a molecular weight of 1729.75 g/mol, XLogP of 0.97, 6 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;benzene-1,2-diol;2-butyl-6-methylbenzene-1,4-diol;3,4-dihydroxybenzene-5-ide-1-sulfonate;2,4-dihydroxynaphthalene-1-sulfonate;bis(2,5-dimethylbenzene-1,4-diol);2,6-dimethylbenzene-1,4-diol;ethane;naphthalene-2,3-diol;sulfur trioxide;3,4,5-trihydroxybenzenesulfonate is sourced from PubChem (CID 158060465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).