(2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate

C19H10Cl3NO4S — CID 2804741

IUPAC(2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H10Cl3NO4S/c20-15-3-2-6-18(14(15)11-23)26-12-7-9-13(10-8-12)28(24,25)27-19-16(21)4-1-5-17(19)22/h1-10H
InChIKeyXCVHEIPZISBWFZ-UHFFFAOYSA-N
MW454.72 g/mol
LogP6.08
Rot. Bonds5

About (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate

(2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate (PubChem CID 2804741) has the molecular formula C19H10Cl3NO4S and a molecular weight of 454.72 g/mol. Its IUPAC name is (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate.

Molecular Properties

Compound Name(2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate
PubChem CID2804741
Molecular FormulaC19H10Cl3NO4S
Molecular Weight454.72 g/mol
Exact Mass452.94
IUPAC Name(2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H10Cl3NO4S/c20-15-3-2-6-18(14(15)11-23)26-12-7-9-13(10-8-12)28(24,25)27-19-16(21)4-1-5-17(19)22/h1-10H
InChIKeyXCVHEIPZISBWFZ-UHFFFAOYSA-N
XLogP6.08
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate?
The IUPAC name of (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate (CID 2804741) is (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate.
What is the SMILES notation for (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate?
The canonical SMILES for (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate is N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate?
The InChIKey is XCVHEIPZISBWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl3NO4S/c20-15-3-2-6-18(14(15)11-23)26-12-7-9-13(10-8-12)28(24,25)27-19-16(21)4-1-5-17(19)22/h1-10H.
What are the key properties of (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate?
(2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate has a molecular weight of 454.72 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl) 4-(3-chloro-2-cyanophenoxy)benzenesulfonate is sourced from PubChem (CID 2804741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).