1-chloropropan-2-one;phenol;sulfuric acid

C9H13ClO6S — CID 19695104

IUPAC1-chloropropan-2-one;phenol;sulfuric acid
SMILESCC(=O)CCl.O=S(=O)(O)O.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H5ClO.H2O4S/c7-6-4-2-1-3-5-6;1-3(5)2-4;1-5(2,3)4/h1-5,7H;2H2,1H3;(H2,1,2,3,4)
InChIKeyUEYUIXABWATIGO-UHFFFAOYSA-N
MW284.72 g/mol
LogP1.55
Rot. Bonds1

About 1-chloropropan-2-one;phenol;sulfuric acid

1-chloropropan-2-one;phenol;sulfuric acid (PubChem CID 19695104) has the molecular formula C9H13ClO6S and a molecular weight of 284.72 g/mol. Its IUPAC name is 1-chloropropan-2-one;phenol;sulfuric acid.

Molecular Properties

Compound Name1-chloropropan-2-one;phenol;sulfuric acid
PubChem CID19695104
Molecular FormulaC9H13ClO6S
Molecular Weight284.72 g/mol
Exact Mass284.01
IUPAC Name1-chloropropan-2-one;phenol;sulfuric acid
SMILESCC(=O)CCl.O=S(=O)(O)O.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H5ClO.H2O4S/c7-6-4-2-1-3-5-6;1-3(5)2-4;1-5(2,3)4/h1-5,7H;2H2,1H3;(H2,1,2,3,4)
InChIKeyUEYUIXABWATIGO-UHFFFAOYSA-N
XLogP1.55
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-one;phenol;sulfuric acid?
The IUPAC name of 1-chloropropan-2-one;phenol;sulfuric acid (CID 19695104) is 1-chloropropan-2-one;phenol;sulfuric acid.
What is the SMILES notation for 1-chloropropan-2-one;phenol;sulfuric acid?
The canonical SMILES for 1-chloropropan-2-one;phenol;sulfuric acid is CC(=O)CCl.O=S(=O)(O)O.Oc1ccccc1.
What is the InChIKey of 1-chloropropan-2-one;phenol;sulfuric acid?
The InChIKey is UEYUIXABWATIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C3H5ClO.H2O4S/c7-6-4-2-1-3-5-6;1-3(5)2-4;1-5(2,3)4/h1-5,7H;2H2,1H3;(H2,1,2,3,4).
What are the key properties of 1-chloropropan-2-one;phenol;sulfuric acid?
1-chloropropan-2-one;phenol;sulfuric acid has a molecular weight of 284.72 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-one;phenol;sulfuric acid is sourced from PubChem (CID 19695104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).