sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate

C42H43N2NaO9S — CID 101440044

IUPACsodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCOC(=O)CC(C(=O)OCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C42H44N2O9S.Na/c43-30-32-9-13-34(14-10-32)36-17-21-38(22-18-36)50-25-5-1-3-7-27-52-41(45)29-40(54(47,48)49)42(46)53-28-8-4-2-6-26-51-39-23-19-37(20-24-39)35-15-11-33(31-44)12-16-35;/h9-24,40H,1-8,25-29H2,(H,47,48,49);/q;+1/p-1
InChIKeyZISPRCFHRYUTQP-UHFFFAOYSA-M
MW774.87 g/mol
LogP4.74
Rot. Bonds22

About sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate

sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate (PubChem CID 101440044) has the molecular formula C42H43N2NaO9S and a molecular weight of 774.87 g/mol. Its IUPAC name is sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate
PubChem CID101440044
Molecular FormulaC42H43N2NaO9S
Molecular Weight774.87 g/mol
Exact Mass774.26
IUPAC Namesodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCOC(=O)CC(C(=O)OCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C42H44N2O9S.Na/c43-30-32-9-13-34(14-10-32)36-17-21-38(22-18-36)50-25-5-1-3-7-27-52-41(45)29-40(54(47,48)49)42(46)53-28-8-4-2-6-26-51-39-23-19-37(20-24-39)35-15-11-33(31-44)12-16-35;/h9-24,40H,1-8,25-29H2,(H,47,48,49);/q;+1/p-1
InChIKeyZISPRCFHRYUTQP-UHFFFAOYSA-M
XLogP4.74
TPSA175.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.87
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate
CID 132510517

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate (CID 101440044) is sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate is N#Cc1ccc(-c2ccc(OCCCCCCOC(=O)CC(C(=O)OCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)S(=O)(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate?
The InChIKey is ZISPRCFHRYUTQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H44N2O9S.Na/c43-30-32-9-13-34(14-10-32)36-17-21-38(22-18-36)50-25-5-1-3-7-27-52-41(45)29-40(54(47,48)49)42(46)53-28-8-4-2-6-26-51-39-23-19-37(20-24-39)35-15-11-33(31-44)12-16-35;/h9-24,40H,1-8,25-29H2,(H,47,48,49);/q;+1/p-1.
What are the key properties of sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate?
sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate has a molecular weight of 774.87 g/mol, XLogP of 4.74, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 101440044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).