2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid

C32H26O16S4 — CID 58750506

IUPAC2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(Oc2c(SOOO)cc(Oc3cc(SOOO)cc(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C32H26O16S4/c1-32(19-2-8-22(33)9-3-19,20-4-10-23(34)11-5-20)21-6-12-24(13-7-21)44-31-29(50-48-46-36)16-26(17-30(31)52(40,41)42)43-25-14-27(49-47-45-35)18-28(15-25)51(37,38)39/h2-18,33-36H,1H3,(H,37,38,39)(H,40,41,42)
InChIKeyGGJCDEXMFDFIOG-UHFFFAOYSA-N
MW794.81 g/mol
LogP7.39
Rot. Bonds15

About 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid

2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 58750506) has the molecular formula C32H26O16S4 and a molecular weight of 794.81 g/mol. Its IUPAC name is 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID58750506
Molecular FormulaC32H26O16S4
Molecular Weight794.81 g/mol
Exact Mass794.01
IUPAC Name2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(Oc2c(SOOO)cc(Oc3cc(SOOO)cc(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C32H26O16S4/c1-32(19-2-8-22(33)9-3-19,20-4-10-23(34)11-5-20)21-6-12-24(13-7-21)44-31-29(50-48-46-36)16-26(17-30(31)52(40,41)42)43-25-14-27(49-47-45-35)18-28(15-25)51(37,38)39/h2-18,33-36H,1H3,(H,37,38,39)(H,40,41,42)
InChIKeyGGJCDEXMFDFIOG-UHFFFAOYSA-N
XLogP7.39
TPSA245.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 57.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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'}

Analyze 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid (CID 58750506) is 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid is CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(Oc2c(SOOO)cc(Oc3cc(SOOO)cc(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is GGJCDEXMFDFIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O16S4/c1-32(19-2-8-22(33)9-3-19,20-4-10-23(34)11-5-20)21-6-12-24(13-7-21)44-31-29(50-48-46-36)16-26(17-30(31)52(40,41)42)43-25-14-27(49-47-45-35)18-28(15-25)51(37,38)39/h2-18,33-36H,1H3,(H,37,38,39)(H,40,41,42).
What are the key properties of 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid?
2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 794.81 g/mol, XLogP of 7.39, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 58750506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).