acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride

C11H18Cl4N3O3PS — CID 159224183

IUPACacetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride
SMILESCC#N.N#CC1CCN(S(=O)(=O)CCCCl)CC1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C9H15ClN2O2S.C2H3N.Cl3OP/c10-4-1-7-15(13,14)12-5-2-9(8-11)3-6-12;1-2-3;1-5(2,3)4/h9H,1-7H2;1H3;
InChIKeyKSBPQPGGSHKTCU-UHFFFAOYSA-N
MW445.14 g/mol
LogP4.52
Rot. Bonds4

About acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride

acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride (PubChem CID 159224183) has the molecular formula C11H18Cl4N3O3PS and a molecular weight of 445.14 g/mol. Its IUPAC name is acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride.

Molecular Properties

Compound Nameacetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride
PubChem CID159224183
Molecular FormulaC11H18Cl4N3O3PS
Molecular Weight445.14 g/mol
Exact Mass442.96
IUPAC Nameacetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride
SMILESCC#N.N#CC1CCN(S(=O)(=O)CCCCl)CC1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C9H15ClN2O2S.C2H3N.Cl3OP/c10-4-1-7-15(13,14)12-5-2-9(8-11)3-6-12;1-2-3;1-5(2,3)4/h9H,1-7H2;1H3;
InChIKeyKSBPQPGGSHKTCU-UHFFFAOYSA-N
XLogP4.52
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.14
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride?
The IUPAC name of acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride (CID 159224183) is acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride.
What is the SMILES notation for acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride?
The canonical SMILES for acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride is CC#N.N#CC1CCN(S(=O)(=O)CCCCl)CC1.O=P(Cl)(Cl)Cl.
What is the InChIKey of acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride?
The InChIKey is KSBPQPGGSHKTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O2S.C2H3N.Cl3OP/c10-4-1-7-15(13,14)12-5-2-9(8-11)3-6-12;1-2-3;1-5(2,3)4/h9H,1-7H2;1H3;.
What are the key properties of acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride?
acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride has a molecular weight of 445.14 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride is sourced from PubChem (CID 159224183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).