[4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium

C24H25ClNO4S+ — CID 19775880

IUPAC[4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium
SMILESCCOC(=O)[N+](Oc1ccc(Oc2cccc(Cl)c2)cc1)(Sc1ccccc1)C(C)C
InChIInChI=1S/C24H25ClNO4S/c1-4-28-24(27)26(18(2)3,31-23-11-6-5-7-12-23)30-21-15-13-20(14-16-21)29-22-10-8-9-19(25)17-22/h5-18H,4H2,1-3H3/q+1
InChIKeyRJTOFQJGBHTLQF-UHFFFAOYSA-N
MW458.99 g/mol
LogP7.52
Rot. Bonds8

About [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium

[4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium (PubChem CID 19775880) has the molecular formula C24H25ClNO4S+ and a molecular weight of 458.99 g/mol. Its IUPAC name is [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium.

Molecular Properties

Compound Name[4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium
PubChem CID19775880
Molecular FormulaC24H25ClNO4S+
Molecular Weight458.99 g/mol
Exact Mass458.12
IUPAC Name[4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium
SMILESCCOC(=O)[N+](Oc1ccc(Oc2cccc(Cl)c2)cc1)(Sc1ccccc1)C(C)C
InChIInChI=1S/C24H25ClNO4S/c1-4-28-24(27)26(18(2)3,31-23-11-6-5-7-12-23)30-21-15-13-20(14-16-21)29-22-10-8-9-19(25)17-22/h5-18H,4H2,1-3H3/q+1
InChIKeyRJTOFQJGBHTLQF-UHFFFAOYSA-N
XLogP7.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium?
The IUPAC name of [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium (CID 19775880) is [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium.
What is the SMILES notation for [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium?
The canonical SMILES for [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium is CCOC(=O)[N+](Oc1ccc(Oc2cccc(Cl)c2)cc1)(Sc1ccccc1)C(C)C.
What is the InChIKey of [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium?
The InChIKey is RJTOFQJGBHTLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClNO4S/c1-4-28-24(27)26(18(2)3,31-23-11-6-5-7-12-23)30-21-15-13-20(14-16-21)29-22-10-8-9-19(25)17-22/h5-18H,4H2,1-3H3/q+1.
What are the key properties of [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium?
[4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium has a molecular weight of 458.99 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium is sourced from PubChem (CID 19775880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).