disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate

C44H34F6Na2O9S2 — CID 58185840

IUPACdisodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate
SMILESCOc1ccc(C(C)(c2ccc(Oc3[c-]cc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(OC)cc6)C(F)(F)F)cc5)c(S(=O)(=O)[O-])c4)cc3)cc2)C(F)(F)F)cc1.[Na+].[Na+]
InChIInChI=1S/C44H35F6O9S2.2Na/c1-41(43(45,46)47,28-5-13-32(56-3)14-6-28)30-9-17-34(18-10-30)58-35-21-23-37(24-22-35)60(51,52)38-25-26-39(40(27-38)61(53,54)55)59-36-19-11-31(12-20-36)42(2,44(48,49)50)29-7-15-33(57-4)16-8-29;;/h5-21,23-27H,1-4H3,(H,53,54,55);;/q-1;2*+1/p-1
InChIKeyXRVZSJSJFTYQDU-UHFFFAOYSA-M
MW930.85 g/mol
LogP4.57
Rot. Bonds13

About disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate

disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate (PubChem CID 58185840) has the molecular formula C44H34F6Na2O9S2 and a molecular weight of 930.85 g/mol. Its IUPAC name is disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate
PubChem CID58185840
Molecular FormulaC44H34F6Na2O9S2
Molecular Weight930.85 g/mol
Exact Mass930.13
IUPAC Namedisodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate
SMILESCOc1ccc(C(C)(c2ccc(Oc3[c-]cc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(OC)cc6)C(F)(F)F)cc5)c(S(=O)(=O)[O-])c4)cc3)cc2)C(F)(F)F)cc1.[Na+].[Na+]
InChIInChI=1S/C44H35F6O9S2.2Na/c1-41(43(45,46)47,28-5-13-32(56-3)14-6-28)30-9-17-34(18-10-30)58-35-21-23-37(24-22-35)60(51,52)38-25-26-39(40(27-38)61(53,54)55)59-36-19-11-31(12-20-36)42(2,44(48,49)50)29-7-15-33(57-4)16-8-29;;/h5-21,23-27H,1-4H3,(H,53,54,55);;/q-1;2*+1/p-1
InChIKeyXRVZSJSJFTYQDU-UHFFFAOYSA-M
XLogP4.57
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500930.85
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate with MolForge

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Related Compounds

Propan-2-one;5,11,17,23-tetratert-butyl-2,14-dimethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)
CID 139092195
(4-Methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
CID 18683142
1-(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene
CID 18996448
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
CID 18996449
1-(2-Phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996457
1-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996464
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
CID 18996468
1-[4-[4-(Trifluoromethyl)phenoxy]phenoxy]-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
CID 19987038
4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 20651921
bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate
CID 20728926
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate?
The IUPAC name of disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate (CID 58185840) is disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate.
What is the SMILES notation for disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate?
The canonical SMILES for disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate is COc1ccc(C(C)(c2ccc(Oc3[c-]cc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(OC)cc6)C(F)(F)F)cc5)c(S(=O)(=O)[O-])c4)cc3)cc2)C(F)(F)F)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate?
The InChIKey is XRVZSJSJFTYQDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H35F6O9S2.2Na/c1-41(43(45,46)47,28-5-13-32(56-3)14-6-28)30-9-17-34(18-10-30)58-35-21-23-37(24-22-35)60(51,52)38-25-26-39(40(27-38)61(53,54)55)59-36-19-11-31(12-20-36)42(2,44(48,49)50)29-7-15-33(57-4)16-8-29;;/h5-21,23-27H,1-4H3,(H,53,54,55);;/q-1;2*+1/p-1.
What are the key properties of disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate?
disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate has a molecular weight of 930.85 g/mol, XLogP of 4.57, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzene-5-id-1-yl]sulfonylbenzenesulfonate is sourced from PubChem (CID 58185840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).