1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium

C20H18CrO5S — CID 11811896

IUPAC1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium
SMILESCCCCC(=O)c1ccccc1S(=O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C17H18O2S.3CO.Cr/c1-2-3-12-16(18)15-11-7-8-13-17(15)20(19)14-9-5-4-6-10-14;3*1-2;/h4-11,13H,2-3,12H2,1H3;;;;
InChIKeyIKLJCKTVZDOZLZ-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.11
Rot. Bonds6

About 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium

1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium (PubChem CID 11811896) has the molecular formula C20H18CrO5S and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium
PubChem CID11811896
Molecular FormulaC20H18CrO5S
Molecular Weight422.42 g/mol
Exact Mass422.03
IUPAC Name1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium
SMILESCCCCC(=O)c1ccccc1S(=O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C17H18O2S.3CO.Cr/c1-2-3-12-16(18)15-11-7-8-13-17(15)20(19)14-9-5-4-6-10-14;3*1-2;/h4-11,13H,2-3,12H2,1H3;;;;
InChIKeyIKLJCKTVZDOZLZ-UHFFFAOYSA-N
XLogP4.11
TPSA93.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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CID 577626
1-(2-chlorophenyl)dodecan-1-one
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CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid
CID 10542460
2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)
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CID 159793510

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium?
The IUPAC name of 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium (CID 11811896) is 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium.
What is the SMILES notation for 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium?
The canonical SMILES for 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium is CCCCC(=O)c1ccccc1S(=O)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium?
The InChIKey is IKLJCKTVZDOZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S.3CO.Cr/c1-2-3-12-16(18)15-11-7-8-13-17(15)20(19)14-9-5-4-6-10-14;3*1-2;/h4-11,13H,2-3,12H2,1H3;;;;.
What are the key properties of 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium?
1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium has a molecular weight of 422.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)phenyl]pentan-1-one;carbon monoxide;chromium is sourced from PubChem (CID 11811896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).