4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid

C13H8ClNO3S — CID 152770514

IUPAC4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)O)cc1
InChIInChI=1S/C13H8ClNO3S/c14-12-2-1-3-13(11(12)8-15)18-9-4-6-10(7-5-9)19(16)17/h1-7H,(H,16,17)
InChIKeyJTKQDBOUEKRNQP-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.58
Rot. Bonds3

About 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid

4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid (PubChem CID 152770514) has the molecular formula C13H8ClNO3S and a molecular weight of 293.73 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid
PubChem CID152770514
Molecular FormulaC13H8ClNO3S
Molecular Weight293.73 g/mol
Exact Mass292.99
IUPAC Name4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)O)cc1
InChIInChI=1S/C13H8ClNO3S/c14-12-2-1-3-13(11(12)8-15)18-9-4-6-10(7-5-9)19(16)17/h1-7H,(H,16,17)
InChIKeyJTKQDBOUEKRNQP-UHFFFAOYSA-N
XLogP3.58
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
2-chloro-6-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 62495723
2-chloro-6-[6-(3-chloro-2-cyanophenoxy)naphthalen-2-yl]oxybenzonitrile
CID 58559891
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191
2-chloro-6-(4-propoxyphenoxy)benzonitrile
CID 63512370
2-chloro-6-(2-chlorophenoxy)benzonitrile
CID 60701753
3-chloro-2-cyanobenzenesulfinic acid
CID 57142759
2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile
CID 5369169
2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile
CID 83133521
2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile
CID 60677682
N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid (CID 152770514) is 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid is N#Cc1c(Cl)cccc1Oc1ccc(S(=O)O)cc1.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid?
The InChIKey is JTKQDBOUEKRNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3S/c14-12-2-1-3-13(11(12)8-15)18-9-4-6-10(7-5-9)19(16)17/h1-7H,(H,16,17).
What are the key properties of 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid?
4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid has a molecular weight of 293.73 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid is sourced from PubChem (CID 152770514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).