2-oxopropyl hydrogen sulfate;quinoline

C12H13NO5S — CID 174602490

IUPAC2-oxopropyl hydrogen sulfate;quinoline
SMILESCC(=O)COS(=O)(=O)O.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C3H6O5S/c1-2-6-9-8(4-1)5-3-7-10-9;1-3(4)2-8-9(5,6)7/h1-7H;2H2,1H3,(H,5,6,7)
InChIKeyUVRVBVMYRZIVKB-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.63
Rot. Bonds3

About 2-oxopropyl hydrogen sulfate;quinoline

2-oxopropyl hydrogen sulfate;quinoline (PubChem CID 174602490) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-oxopropyl hydrogen sulfate;quinoline.

Molecular Properties

Compound Name2-oxopropyl hydrogen sulfate;quinoline
PubChem CID174602490
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name2-oxopropyl hydrogen sulfate;quinoline
SMILESCC(=O)COS(=O)(=O)O.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C3H6O5S/c1-2-6-9-8(4-1)5-3-7-10-9;1-3(4)2-8-9(5,6)7/h1-7H;2H2,1H3,(H,5,6,7)
InChIKeyUVRVBVMYRZIVKB-UHFFFAOYSA-N
XLogP1.63
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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methanesulfonic acid;quinoline;thiophene
CID 174658970
quinoline
CID 76974643
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CID 158749423
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CID 175538468
CID 174778702
CID 174778702
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CID 91292784
quinoline;2,2,6,6-tetramethylheptane-3,5-dione
CID 158551998
CID 159709187
CID 159709187

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl hydrogen sulfate;quinoline?
The IUPAC name of 2-oxopropyl hydrogen sulfate;quinoline (CID 174602490) is 2-oxopropyl hydrogen sulfate;quinoline.
What is the SMILES notation for 2-oxopropyl hydrogen sulfate;quinoline?
The canonical SMILES for 2-oxopropyl hydrogen sulfate;quinoline is CC(=O)COS(=O)(=O)O.c1ccc2ncccc2c1.
What is the InChIKey of 2-oxopropyl hydrogen sulfate;quinoline?
The InChIKey is UVRVBVMYRZIVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C3H6O5S/c1-2-6-9-8(4-1)5-3-7-10-9;1-3(4)2-8-9(5,6)7/h1-7H;2H2,1H3,(H,5,6,7).
What are the key properties of 2-oxopropyl hydrogen sulfate;quinoline?
2-oxopropyl hydrogen sulfate;quinoline has a molecular weight of 283.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl hydrogen sulfate;quinoline is sourced from PubChem (CID 174602490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).