1-phenylethanone;sulfurochloridic acid

C8H9ClO4S — CID 23037547

IUPAC1-phenylethanone;sulfurochloridic acid
SMILESCC(=O)c1ccccc1.O=S(=O)(O)Cl
InChIInChI=1S/C8H8O.ClHO3S/c1-7(9)8-5-3-2-4-6-8;1-5(2,3)4/h2-6H,1H3;(H,2,3,4)
InChIKeyCRQGQORIPRPQCI-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.92
Rot. Bonds1

About 1-phenylethanone;sulfurochloridic acid

1-phenylethanone;sulfurochloridic acid (PubChem CID 23037547) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is 1-phenylethanone;sulfurochloridic acid.

Molecular Properties

Compound Name1-phenylethanone;sulfurochloridic acid
PubChem CID23037547
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Name1-phenylethanone;sulfurochloridic acid
SMILESCC(=O)c1ccccc1.O=S(=O)(O)Cl
InChIInChI=1S/C8H8O.ClHO3S/c1-7(9)8-5-3-2-4-6-8;1-5(2,3)4/h2-6H,1H3;(H,2,3,4)
InChIKeyCRQGQORIPRPQCI-UHFFFAOYSA-N
XLogP1.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-phenylethanone;hydrate;hydrochloride
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ethane;1-phenylethanone;propan-2-one
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CID 173404741
CID 173404741
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
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CID 22025249
CID 22025249
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339

Frequently Asked Questions

What is the IUPAC name of 1-phenylethanone;sulfurochloridic acid?
The IUPAC name of 1-phenylethanone;sulfurochloridic acid (CID 23037547) is 1-phenylethanone;sulfurochloridic acid.
What is the SMILES notation for 1-phenylethanone;sulfurochloridic acid?
The canonical SMILES for 1-phenylethanone;sulfurochloridic acid is CC(=O)c1ccccc1.O=S(=O)(O)Cl.
What is the InChIKey of 1-phenylethanone;sulfurochloridic acid?
The InChIKey is CRQGQORIPRPQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.ClHO3S/c1-7(9)8-5-3-2-4-6-8;1-5(2,3)4/h2-6H,1H3;(H,2,3,4).
What are the key properties of 1-phenylethanone;sulfurochloridic acid?
1-phenylethanone;sulfurochloridic acid has a molecular weight of 236.68 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanone;sulfurochloridic acid is sourced from PubChem (CID 23037547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).