(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate

C18H11Cl2NO6S — CID 2797610

IUPAC(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate
SMILESO=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H11Cl2NO6S/c19-12-4-6-14(7-5-12)27-28(24,25)15-10-8-13(9-11-15)26-18-16(20)2-1-3-17(18)21(22)23/h1-11H
InChIKeyFQJHMPIEIDASPR-UHFFFAOYSA-N
MW440.26 g/mol
LogP5.46
Rot. Bonds6

About (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate

(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate (PubChem CID 2797610) has the molecular formula C18H11Cl2NO6S and a molecular weight of 440.26 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate
PubChem CID2797610
Molecular FormulaC18H11Cl2NO6S
Molecular Weight440.26 g/mol
Exact Mass438.97
IUPAC Name(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate
SMILESO=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H11Cl2NO6S/c19-12-4-6-14(7-5-12)27-28(24,25)15-10-8-13(9-11-15)26-18-16(20)2-1-3-17(18)21(22)23/h1-11H
InChIKeyFQJHMPIEIDASPR-UHFFFAOYSA-N
XLogP5.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-6-nitrophenoxy)-N-(4-fluorophenyl)benzenesulfonamide
CID 2797528
2-(4-chlorophenoxy)-3-nitrobenzamide
CID 141017778
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate
CID 21239751
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254
[4-chloro-2-(2-chloro-6-nitrophenoxy)phenyl]methanol
CID 107717309
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
5-chloro-2-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717215
(2-chloro-6-nitrophenyl) butane-1-sulfonate
CID 54565215
2-(3-bromo-5-chlorophenoxy)-1-chloro-3-nitrobenzene;1,2-dichloro-3-nitrobenzene
CID 87690151
4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 58615654
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate?
The IUPAC name of (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate (CID 2797610) is (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate.
What is the SMILES notation for (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate?
The canonical SMILES for (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate is O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate?
The InChIKey is FQJHMPIEIDASPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO6S/c19-12-4-6-14(7-5-12)27-28(24,25)15-10-8-13(9-11-15)26-18-16(20)2-1-3-17(18)21(22)23/h1-11H.
What are the key properties of (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate?
(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate has a molecular weight of 440.26 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate is sourced from PubChem (CID 2797610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).