1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one

C19H17Cl2NO4S — CID 88753238

IUPAC1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one
SMILESClc1ccc(Cl)cc1.O=c1ccc2cc(OCCCC=S(=O)=O)ccc2[nH]1
InChIInChI=1S/C13H13NO4S.C6H4Cl2/c15-13-6-3-10-9-11(4-5-12(10)14-13)18-7-1-2-8-19(16)17;7-5-1-2-6(8)4-3-5/h3-6,8-9H,1-2,7H2,(H,14,15);1-4H
InChIKeyIKRJXHWWYUXLEA-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.36
Rot. Bonds5

About 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one

1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one (PubChem CID 88753238) has the molecular formula C19H17Cl2NO4S and a molecular weight of 426.32 g/mol. Its IUPAC name is 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one
PubChem CID88753238
Molecular FormulaC19H17Cl2NO4S
Molecular Weight426.32 g/mol
Exact Mass425.03
IUPAC Name1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one
SMILESClc1ccc(Cl)cc1.O=c1ccc2cc(OCCCC=S(=O)=O)ccc2[nH]1
InChIInChI=1S/C13H13NO4S.C6H4Cl2/c15-13-6-3-10-9-11(4-5-12(10)14-13)18-7-1-2-8-19(16)17;7-5-1-2-6(8)4-3-5/h3-6,8-9H,1-2,7H2,(H,14,15);1-4H
InChIKeyIKRJXHWWYUXLEA-UHFFFAOYSA-N
XLogP4.36
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
The IUPAC name of 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one (CID 88753238) is 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one.
What is the SMILES notation for 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
The canonical SMILES for 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one is Clc1ccc(Cl)cc1.O=c1ccc2cc(OCCCC=S(=O)=O)ccc2[nH]1.
What is the InChIKey of 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
The InChIKey is IKRJXHWWYUXLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S.C6H4Cl2/c15-13-6-3-10-9-11(4-5-12(10)14-13)18-7-1-2-8-19(16)17;7-5-1-2-6(8)4-3-5/h3-6,8-9H,1-2,7H2,(H,14,15);1-4H.
What are the key properties of 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one has a molecular weight of 426.32 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one is sourced from PubChem (CID 88753238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).