(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate

C17H11Cl2NO4S — CID 24656910

IUPAC(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2NO4S/c18-15-9-8-14(11-16(15)19)25(21,22)24-13-6-4-12(5-7-13)23-17-3-1-2-10-20-17/h1-11H
InChIKeyRUJMPSRUXYJYKO-UHFFFAOYSA-N
MW396.25 g/mol
LogP4.95
Rot. Bonds5

About (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate

(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate (PubChem CID 24656910) has the molecular formula C17H11Cl2NO4S and a molecular weight of 396.25 g/mol. Its IUPAC name is (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate
PubChem CID24656910
Molecular FormulaC17H11Cl2NO4S
Molecular Weight396.25 g/mol
Exact Mass394.98
IUPAC Name(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2NO4S/c18-15-9-8-14(11-16(15)19)25(21,22)24-13-6-4-12(5-7-13)23-17-3-1-2-10-20-17/h1-11H
InChIKeyRUJMPSRUXYJYKO-UHFFFAOYSA-N
XLogP4.95
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.95
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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Related Compounds

(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 24656913
4-pyridin-2-yloxybenzenesulfonyl chloride;sulfurochloridic acid
CID 143039139
(4-pyridin-2-yloxyphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24656955
(4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate
CID 55565435
2-(2-chloro-5-naphthalen-2-ylsulfonylphenoxy)pyridine
CID 138969198
3-pyridin-2-yloxybenzenesulfonyl chloride
CID 166604318
pyridin-2-yl 4-ethoxybenzenesulfonate
CID 2139779
(5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate
CID 91669666
(3,4-dichlorophenyl) 6-chloropyridine-3-sulfonate
CID 26948063
4-(2-chlorophenoxy)-N-[(3-pyridin-2-yloxyphenyl)methyl]benzenesulfonamide
CID 90596467
2-chloro-5-nitro-N-(4-pyridin-2-yloxyphenyl)benzamide
CID 58737219
ethane;2-phenoxypyridine
CID 90835857

Frequently Asked Questions

What is the IUPAC name of (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate?
The IUPAC name of (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate (CID 24656910) is (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate?
The canonical SMILES for (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate is O=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate?
The InChIKey is RUJMPSRUXYJYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO4S/c18-15-9-8-14(11-16(15)19)25(21,22)24-13-6-4-12(5-7-13)23-17-3-1-2-10-20-17/h1-11H.
What are the key properties of (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate?
(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate has a molecular weight of 396.25 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 24656910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).