4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid

C34H18F8O13S4 — CID 137446498

IUPAC4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Cc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc56)c(F)c4F)c(F)c3F)c12
InChIInChI=1S/C34H18F8O13S4/c1-12-4-17(57(46,47)48)8-15-9-19(59(52,53)54)11-22(23(12)15)55-34-32(41)30(39)25(31(40)33(34)42)24-28(37)26(35)21(27(36)29(24)38)10-14-7-18(58(49,50)51)6-13-5-16(56(43,44)45)2-3-20(13)14/h2-9,11H,10H2,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyWIBVVFRXEFGKIY-UHFFFAOYSA-N
MW914.76 g/mol
LogP7.45
Rot. Bonds9

About 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid

4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid (PubChem CID 137446498) has the molecular formula C34H18F8O13S4 and a molecular weight of 914.76 g/mol. Its IUPAC name is 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid
PubChem CID137446498
Molecular FormulaC34H18F8O13S4
Molecular Weight914.76 g/mol
Exact Mass913.95
IUPAC Name4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Cc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc56)c(F)c4F)c(F)c3F)c12
InChIInChI=1S/C34H18F8O13S4/c1-12-4-17(57(46,47)48)8-15-9-19(59(52,53)54)11-22(23(12)15)55-34-32(41)30(39)25(31(40)33(34)42)24-28(37)26(35)21(27(36)29(24)38)10-14-7-18(58(49,50)51)6-13-5-16(56(43,44)45)2-3-20(13)14/h2-9,11H,10H2,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyWIBVVFRXEFGKIY-UHFFFAOYSA-N
XLogP7.45
TPSA226.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.76
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid (CID 137446498) is 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid is Cc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Cc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc56)c(F)c4F)c(F)c3F)c12.
What is the InChIKey of 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid?
The InChIKey is WIBVVFRXEFGKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F8O13S4/c1-12-4-17(57(46,47)48)8-15-9-19(59(52,53)54)11-22(23(12)15)55-34-32(41)30(39)25(31(40)33(34)42)24-28(37)26(35)21(27(36)29(24)38)10-14-7-18(58(49,50)51)6-13-5-16(56(43,44)45)2-3-20(13)14/h2-9,11H,10H2,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).
What are the key properties of 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid?
4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid has a molecular weight of 914.76 g/mol, XLogP of 7.45, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3,6-disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137446498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).