3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C48H36O19S5 — CID 59022199

IUPAC3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCOc1cc2cc(Oc3ccc(C(=O)c4ccc(COc5ccc6cc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)ccc6c5)c(SOOO)c4)cc3S(=O)(=O)O)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C48H36O19S5/c1-28-3-14-39(15-4-28)70(52,53)40-16-12-36(13-17-40)62-38-11-8-29-19-37(10-7-30(29)20-38)61-27-33-6-5-31(23-44(33)68-66-64-50)48(49)32-9-18-41(46(25-32)71(54,55)56)63-42-21-34-22-43(60-2)47(72(57,58)59)26-35(34)24-45(42)69-67-65-51/h3-26,50-51H,27H2,1-2H3,(H,54,55,56)(H,57,58,59)
InChIKeySKBARRLFELXIJB-UHFFFAOYSA-N
MW1077.13 g/mol
LogP10.89
Rot. Bonds20

About 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 59022199) has the molecular formula C48H36O19S5 and a molecular weight of 1077.13 g/mol. Its IUPAC name is 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID59022199
Molecular FormulaC48H36O19S5
Molecular Weight1077.13 g/mol
Exact Mass1076.05
IUPAC Name3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCOc1cc2cc(Oc3ccc(C(=O)c4ccc(COc5ccc6cc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)ccc6c5)c(SOOO)c4)cc3S(=O)(=O)O)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C48H36O19S5/c1-28-3-14-39(15-4-28)70(52,53)40-16-12-36(13-17-40)62-38-11-8-29-19-37(10-7-30(29)20-38)61-27-33-6-5-31(23-44(33)68-66-64-50)48(49)32-9-18-41(46(25-32)71(54,55)56)63-42-21-34-22-43(60-2)47(72(57,58)59)26-35(34)24-45(42)69-67-65-51/h3-26,50-51H,27H2,1-2H3,(H,54,55,56)(H,57,58,59)
InChIKeySKBARRLFELXIJB-UHFFFAOYSA-N
XLogP10.89
TPSA274.25 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.13
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 59022199) is 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is COc1cc2cc(Oc3ccc(C(=O)c4ccc(COc5ccc6cc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)ccc6c5)c(SOOO)c4)cc3S(=O)(=O)O)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is SKBARRLFELXIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36O19S5/c1-28-3-14-39(15-4-28)70(52,53)40-16-12-36(13-17-40)62-38-11-8-29-19-37(10-7-30(29)20-38)61-27-33-6-5-31(23-44(33)68-66-64-50)48(49)32-9-18-41(46(25-32)71(54,55)56)63-42-21-34-22-43(60-2)47(72(57,58)59)26-35(34)24-45(42)69-67-65-51/h3-26,50-51H,27H2,1-2H3,(H,54,55,56)(H,57,58,59).
What are the key properties of 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 1077.13 g/mol, XLogP of 10.89, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-[4-[4-[[6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalen-2-yl]oxymethyl]-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 59022199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).