5-but-2-ynoxyquinoline-8-sulfonyl chloride

C13H10ClNO3S — CID 103044649

IUPAC5-but-2-ynoxyquinoline-8-sulfonyl chloride
SMILESCC#CCOc1ccc(S(=O)(=O)Cl)c2ncccc12
InChIInChI=1S/C13H10ClNO3S/c1-2-3-9-18-11-6-7-12(19(14,16)17)13-10(11)5-4-8-15-13/h4-8H,9H2,1H3
InChIKeyARFJITTUSDVJCA-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.56
Rot. Bonds3

About 5-but-2-ynoxyquinoline-8-sulfonyl chloride

5-but-2-ynoxyquinoline-8-sulfonyl chloride (PubChem CID 103044649) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is 5-but-2-ynoxyquinoline-8-sulfonyl chloride.

Molecular Properties

Compound Name5-but-2-ynoxyquinoline-8-sulfonyl chloride
PubChem CID103044649
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name5-but-2-ynoxyquinoline-8-sulfonyl chloride
SMILESCC#CCOc1ccc(S(=O)(=O)Cl)c2ncccc12
InChIInChI=1S/C13H10ClNO3S/c1-2-3-9-18-11-6-7-12(19(14,16)17)13-10(11)5-4-8-15-13/h4-8H,9H2,1H3
InChIKeyARFJITTUSDVJCA-UHFFFAOYSA-N
XLogP2.56
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylpentoxy)quinoline-8-sulfonyl chloride
CID 103044656
5-[2-(methylamino)-2-oxoethoxy]quinoline-8-sulfonyl chloride
CID 103044651
5-chloroquinoline-8-sulfonyl chloride
CID 4206949
8-propan-2-yloxyquinoline-5-sulfonyl chloride
CID 43115660
5-(oxan-4-yloxy)quinoline-8-sulfonyl chloride
CID 103044607
8-(1-cyanopropoxy)quinoline-5-sulfonyl chloride
CID 82910374
8-(3-ethoxypropoxy)quinoline-5-sulfonyl chloride
CID 65176470
5-but-3-ynoxyquinoline-8-sulfonamide
CID 103045310
4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide
CID 82912289
3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid
CID 43115657
5-[(E)-3-chloroprop-2-enoxy]quinoline-8-sulfonamide
CID 103045348
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynoxyquinoline-8-sulfonyl chloride?
The IUPAC name of 5-but-2-ynoxyquinoline-8-sulfonyl chloride (CID 103044649) is 5-but-2-ynoxyquinoline-8-sulfonyl chloride.
What is the SMILES notation for 5-but-2-ynoxyquinoline-8-sulfonyl chloride?
The canonical SMILES for 5-but-2-ynoxyquinoline-8-sulfonyl chloride is CC#CCOc1ccc(S(=O)(=O)Cl)c2ncccc12.
What is the InChIKey of 5-but-2-ynoxyquinoline-8-sulfonyl chloride?
The InChIKey is ARFJITTUSDVJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c1-2-3-9-18-11-6-7-12(19(14,16)17)13-10(11)5-4-8-15-13/h4-8H,9H2,1H3.
What are the key properties of 5-but-2-ynoxyquinoline-8-sulfonyl chloride?
5-but-2-ynoxyquinoline-8-sulfonyl chloride has a molecular weight of 295.75 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynoxyquinoline-8-sulfonyl chloride is sourced from PubChem (CID 103044649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).