3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid

C12H10ClNO5S — CID 43115657

IUPAC3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid
SMILESO=C(O)CCOc1ccc(S(=O)(=O)Cl)c2cccnc12
InChIInChI=1S/C12H10ClNO5S/c13-20(17,18)10-4-3-9(19-7-5-11(15)16)12-8(10)2-1-6-14-12/h1-4,6H,5,7H2,(H,15,16)
InChIKeyYBEQPLJAJQHGKI-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.02
Rot. Bonds5

About 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid

3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid (PubChem CID 43115657) has the molecular formula C12H10ClNO5S and a molecular weight of 315.73 g/mol. Its IUPAC name is 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid
PubChem CID43115657
Molecular FormulaC12H10ClNO5S
Molecular Weight315.73 g/mol
Exact Mass315.00
IUPAC Name3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid
SMILESO=C(O)CCOc1ccc(S(=O)(=O)Cl)c2cccnc12
InChIInChI=1S/C12H10ClNO5S/c13-20(17,18)10-4-3-9(19-7-5-11(15)16)12-8(10)2-1-6-14-12/h1-4,6H,5,7H2,(H,15,16)
InChIKeyYBEQPLJAJQHGKI-UHFFFAOYSA-N
XLogP2.02
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-sulfamoylquinolin-8-yl)oxypropanoic acid
CID 43342300
8-(3-ethoxypropoxy)quinoline-5-sulfonyl chloride
CID 65176470
8-propan-2-yloxyquinoline-5-sulfonyl chloride
CID 43115660
8-(3-fluoropropoxy)quinoline-5-sulfonamide
CID 81113157
5-(4-methylpentoxy)quinoline-8-sulfonyl chloride
CID 103044656
8-(1-cyanopropoxy)quinoline-5-sulfonyl chloride
CID 82910374
2-(5-pyrrolidin-1-ylsulfonylquinolin-8-yl)oxyacetic acid
CID 99988195
5-[2-(methylamino)-2-oxoethoxy]quinoline-8-sulfonyl chloride
CID 103044651
4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid
CID 43247032
8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate
CID 45157436
8-phenylmethoxyquinoline-5-sulfonamide
CID 60758024
5-(3-methylbut-3-enoxy)quinoline-8-sulfonamide
CID 103045343

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid?
The IUPAC name of 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid (CID 43115657) is 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid.
What is the SMILES notation for 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid?
The canonical SMILES for 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid is O=C(O)CCOc1ccc(S(=O)(=O)Cl)c2cccnc12.
What is the InChIKey of 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid?
The InChIKey is YBEQPLJAJQHGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5S/c13-20(17,18)10-4-3-9(19-7-5-11(15)16)12-8(10)2-1-6-14-12/h1-4,6H,5,7H2,(H,15,16).
What are the key properties of 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid?
3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid has a molecular weight of 315.73 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid is sourced from PubChem (CID 43115657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).