3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid

C44H42O24S6 — CID 140801344

IUPAC3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc(Cc2cc(S(=O)(=O)O)cc(Cc3cc(S(=O)(=O)O)cc(Cc4cc(S(=O)(=O)O)cc(Cc5cc(S(=O)(=O)O)cc(Cc6cc(S(=O)(=O)O)cc(C)c6O)c5O)c4O)c3O)c2O)c1O
InChIInChI=1S/C44H42O24S6/c1-3-22-10-34(70(54,55)56)12-24(40(22)46)6-26-14-36(72(60,61)62)16-28(42(26)48)8-30-18-38(74(66,67)68)20-32(44(30)50)9-31-19-37(73(63,64)65)17-29(43(31)49)7-27-15-35(71(57,58)59)13-25(41(27)47)5-23-11-33(69(51,52)53)4-21(2)39(23)45/h4,10-20,45-50H,3,5-9H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKeyLNIUQTAMLUTGHE-UHFFFAOYSA-N
MW1147.20 g/mol
LogP4.23
Rot. Bonds17

About 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid

3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid (PubChem CID 140801344) has the molecular formula C44H42O24S6 and a molecular weight of 1147.20 g/mol. Its IUPAC name is 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid
PubChem CID140801344
Molecular FormulaC44H42O24S6
Molecular Weight1147.20 g/mol
Exact Mass1146.04
IUPAC Name3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc(Cc2cc(S(=O)(=O)O)cc(Cc3cc(S(=O)(=O)O)cc(Cc4cc(S(=O)(=O)O)cc(Cc5cc(S(=O)(=O)O)cc(Cc6cc(S(=O)(=O)O)cc(C)c6O)c5O)c4O)c3O)c2O)c1O
InChIInChI=1S/C44H42O24S6/c1-3-22-10-34(70(54,55)56)12-24(40(22)46)6-26-14-36(72(60,61)62)16-28(42(26)48)8-30-18-38(74(66,67)68)20-32(44(30)50)9-31-19-37(73(63,64)65)17-29(43(31)49)7-27-15-35(71(57,58)59)13-25(41(27)47)5-23-11-33(69(51,52)53)4-21(2)39(23)45/h4,10-20,45-50H,3,5-9H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKeyLNIUQTAMLUTGHE-UHFFFAOYSA-N
XLogP4.23
TPSA447.60 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.20
LogP ≤ 54.23
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid?
The IUPAC name of 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid (CID 140801344) is 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid?
The canonical SMILES for 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid is CCc1cc(S(=O)(=O)O)cc(Cc2cc(S(=O)(=O)O)cc(Cc3cc(S(=O)(=O)O)cc(Cc4cc(S(=O)(=O)O)cc(Cc5cc(S(=O)(=O)O)cc(Cc6cc(S(=O)(=O)O)cc(C)c6O)c5O)c4O)c3O)c2O)c1O.
What is the InChIKey of 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid?
The InChIKey is LNIUQTAMLUTGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O24S6/c1-3-22-10-34(70(54,55)56)12-24(40(22)46)6-26-14-36(72(60,61)62)16-28(42(26)48)8-30-18-38(74(66,67)68)20-32(44(30)50)9-31-19-37(73(63,64)65)17-29(43(31)49)7-27-15-35(71(57,58)59)13-25(41(27)47)5-23-11-33(69(51,52)53)4-21(2)39(23)45/h4,10-20,45-50H,3,5-9H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68).
What are the key properties of 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid?
3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid has a molecular weight of 1147.20 g/mol, XLogP of 4.23, 17 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3-[[3-[[3-[(3-ethyl-2-hydroxy-5-sulfophenyl)methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-2-hydroxy-5-sulfophenyl]methyl]-4-hydroxy-5-methylbenzenesulfonic acid is sourced from PubChem (CID 140801344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).