5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid

C39H28O16S4 — CID 58711231

IUPAC5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid
SMILESO=C(c1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(C(=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)cc2)cc1)c1cc(SOOO)cc(S(=O)(=O)O)c1
InChIInChI=1S/C39H28O16S4/c40-31-13-9-29(10-14-31)39(30-11-15-32(41)16-12-30,27-5-1-23(2-6-27)37(42)25-17-33(56-55-54-44)21-34(18-25)57(45,46)47)28-7-3-24(4-8-28)38(43)26-19-35(58(48,49)50)22-36(20-26)59(51,52)53/h1-22,40-41,44H,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeySGHAKLNGLMTSQN-UHFFFAOYSA-N
MW880.91 g/mol
LogP6.11
Rot. Bonds14

About 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid

5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid (PubChem CID 58711231) has the molecular formula C39H28O16S4 and a molecular weight of 880.91 g/mol. Its IUPAC name is 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid
PubChem CID58711231
Molecular FormulaC39H28O16S4
Molecular Weight880.91 g/mol
Exact Mass880.03
IUPAC Name5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid
SMILESO=C(c1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(C(=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)cc2)cc1)c1cc(SOOO)cc(S(=O)(=O)O)c1
InChIInChI=1S/C39H28O16S4/c40-31-13-9-29(10-14-31)39(30-11-15-32(41)16-12-30,27-5-1-23(2-6-27)37(42)25-17-33(56-55-54-44)21-34(18-25)57(45,46)47)28-7-3-24(4-8-28)38(43)26-19-35(58(48,49)50)22-36(20-26)59(51,52)53/h1-22,40-41,44H,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeySGHAKLNGLMTSQN-UHFFFAOYSA-N
XLogP6.11
TPSA276.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.91
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid (CID 58711231) is 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid is O=C(c1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(C(=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)cc2)cc1)c1cc(SOOO)cc(S(=O)(=O)O)c1.
What is the InChIKey of 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid?
The InChIKey is SGHAKLNGLMTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28O16S4/c40-31-13-9-29(10-14-31)39(30-11-15-32(41)16-12-30,27-5-1-23(2-6-27)37(42)25-17-33(56-55-54-44)21-34(18-25)57(45,46)47)28-7-3-24(4-8-28)38(43)26-19-35(58(48,49)50)22-36(20-26)59(51,52)53/h1-22,40-41,44H,(H,45,46,47)(H,48,49,50)(H,51,52,53).
What are the key properties of 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid?
5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid has a molecular weight of 880.91 g/mol, XLogP of 6.11, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[bis(4-hydroxyphenyl)-[4-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]methyl]benzoyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 58711231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).