carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

C20H17CrNO6S — CID 134980938

IUPACcarbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@H]2N=CO[C@@H]2c2ccccc2C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C17H17NO3S.3CO.Cr/c1-12-7-9-14(10-8-12)22(19,20)17-16(21-11-18-17)15-6-4-3-5-13(15)2;3*1-2;/h3-11,16-17H,1-2H3;;;;/t16-,17-;;;;/m1..../s1
InChIKeyUXFKUJJLXFWETD-GKGBHRSSSA-N
MW451.42 g/mol
LogP3.09
Rot. Bonds3

About carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (PubChem CID 134980938) has the molecular formula C20H17CrNO6S and a molecular weight of 451.42 g/mol. Its IUPAC name is carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Namecarbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
PubChem CID134980938
Molecular FormulaC20H17CrNO6S
Molecular Weight451.42 g/mol
Exact Mass451.02
IUPAC Namecarbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@H]2N=CO[C@@H]2c2ccccc2C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C17H17NO3S.3CO.Cr/c1-12-7-9-14(10-8-12)22(19,20)17-16(21-11-18-17)15-6-4-3-5-13(15)2;3*1-2;/h3-11,16-17H,1-2H3;;;;/t16-,17-;;;;/m1..../s1
InChIKeyUXFKUJJLXFWETD-GKGBHRSSSA-N
XLogP3.09
TPSA115.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (CID 134980938) is carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@H]2N=CO[C@@H]2c2ccccc2C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The InChIKey is UXFKUJJLXFWETD-GKGBHRSSSA-N. The full InChI is InChI=1S/C17H17NO3S.3CO.Cr/c1-12-7-9-14(10-8-12)22(19,20)17-16(21-11-18-17)15-6-4-3-5-13(15)2;3*1-2;/h3-11,16-17H,1-2H3;;;;/t16-,17-;;;;/m1..../s1.
What are the key properties of carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole has a molecular weight of 451.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134980938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).