2-(3-chloro-2-cyanophenoxy)benzenesulfinate

C13H7ClNO3S- — CID 57277443

IUPAC2-(3-chloro-2-cyanophenoxy)benzenesulfinate
SMILESN#Cc1c(Cl)cccc1Oc1ccccc1S(=O)[O-]
InChIInChI=1S/C13H8ClNO3S/c14-10-4-3-6-11(9(10)8-15)18-12-5-1-2-7-13(12)19(16)17/h1-7H,(H,16,17)/p-1
InChIKeyTVFKSFMIHWBOBY-UHFFFAOYSA-M
MW292.72 g/mol
LogP3.24
Rot. Bonds3

About 2-(3-chloro-2-cyanophenoxy)benzenesulfinate

2-(3-chloro-2-cyanophenoxy)benzenesulfinate (PubChem CID 57277443) has the molecular formula C13H7ClNO3S- and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-(3-chloro-2-cyanophenoxy)benzenesulfinate.

Molecular Properties

Compound Name2-(3-chloro-2-cyanophenoxy)benzenesulfinate
PubChem CID57277443
Molecular FormulaC13H7ClNO3S-
Molecular Weight292.72 g/mol
Exact Mass291.98
IUPAC Name2-(3-chloro-2-cyanophenoxy)benzenesulfinate
SMILESN#Cc1c(Cl)cccc1Oc1ccccc1S(=O)[O-]
InChIInChI=1S/C13H8ClNO3S/c14-10-4-3-6-11(9(10)8-15)18-12-5-1-2-7-13(12)19(16)17/h1-7H,(H,16,17)/p-1
InChIKeyTVFKSFMIHWBOBY-UHFFFAOYSA-M
XLogP3.24
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-cyanophenoxy)benzenesulfinate?
The IUPAC name of 2-(3-chloro-2-cyanophenoxy)benzenesulfinate (CID 57277443) is 2-(3-chloro-2-cyanophenoxy)benzenesulfinate.
What is the SMILES notation for 2-(3-chloro-2-cyanophenoxy)benzenesulfinate?
The canonical SMILES for 2-(3-chloro-2-cyanophenoxy)benzenesulfinate is N#Cc1c(Cl)cccc1Oc1ccccc1S(=O)[O-].
What is the InChIKey of 2-(3-chloro-2-cyanophenoxy)benzenesulfinate?
The InChIKey is TVFKSFMIHWBOBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8ClNO3S/c14-10-4-3-6-11(9(10)8-15)18-12-5-1-2-7-13(12)19(16)17/h1-7H,(H,16,17)/p-1.
What are the key properties of 2-(3-chloro-2-cyanophenoxy)benzenesulfinate?
2-(3-chloro-2-cyanophenoxy)benzenesulfinate has a molecular weight of 292.72 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-cyanophenoxy)benzenesulfinate is sourced from PubChem (CID 57277443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).