2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid

C38H22Cl2N2O12S3 — CID 90192191

IUPAC2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESN#Cc1c(Cl)cccc1Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(Oc5cccc(Cl)c5C#N)cc4)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C38H22Cl2N2O12S3/c39-31-3-1-5-33(29(31)21-41)51-23-7-11-25(12-8-23)53-35-17-15-27(19-37(35)56(45,46)47)55(43,44)28-16-18-36(38(20-28)57(48,49)50)54-26-13-9-24(10-14-26)52-34-6-2-4-32(40)30(34)22-42/h1-20H,(H,45,46,47)(H,48,49,50)
InChIKeyQDWNEKBEQBLSBJ-UHFFFAOYSA-N
MW865.70 g/mol
LogP9.23
Rot. Bonds12

About 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid

2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid (PubChem CID 90192191) has the molecular formula C38H22Cl2N2O12S3 and a molecular weight of 865.70 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
PubChem CID90192191
Molecular FormulaC38H22Cl2N2O12S3
Molecular Weight865.70 g/mol
Exact Mass863.97
IUPAC Name2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESN#Cc1c(Cl)cccc1Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(Oc5cccc(Cl)c5C#N)cc4)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C38H22Cl2N2O12S3/c39-31-3-1-5-33(29(31)21-41)51-23-7-11-25(12-8-23)53-35-17-15-27(19-37(35)56(45,46)47)55(43,44)28-16-18-36(38(20-28)57(48,49)50)54-26-13-9-24(10-14-26)52-34-6-2-4-32(40)30(34)22-42/h1-20H,(H,45,46,47)(H,48,49,50)
InChIKeyQDWNEKBEQBLSBJ-UHFFFAOYSA-N
XLogP9.23
TPSA227.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.70
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
2-chloro-6-[6-(3-chloro-2-cyanophenoxy)naphthalen-2-yl]oxybenzonitrile
CID 58559891
4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid
CID 152770514
N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
4-(3-chloro-2-cyanophenoxy)-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3868728
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
2-chloro-6-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 62495723
2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile
CID 3764651
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 3706036
4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide
CID 3716205

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid (CID 90192191) is 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid is N#Cc1c(Cl)cccc1Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(Oc5cccc(Cl)c5C#N)cc4)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The InChIKey is QDWNEKBEQBLSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22Cl2N2O12S3/c39-31-3-1-5-33(29(31)21-41)51-23-7-11-25(12-8-23)53-35-17-15-27(19-37(35)56(45,46)47)55(43,44)28-16-18-36(38(20-28)57(48,49)50)54-26-13-9-24(10-14-26)52-34-6-2-4-32(40)30(34)22-42/h1-20H,(H,45,46,47)(H,48,49,50).
What are the key properties of 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid has a molecular weight of 865.70 g/mol, XLogP of 9.23, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 90192191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).