2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride

C7H11ClNO2PS — CID 91138879

IUPAC2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride
SMILES[H]/N=C/C(=P\CC=C(C)C)S(=O)(=O)Cl
InChIInChI=1S/C7H11ClNO2PS/c1-6(2)3-4-12-7(5-9)13(8,10)11/h3,5,9H,4H2,1-2H3/b9-5+
InChIKeyCACRAPHDGQNXJL-WEVVVXLNSA-N
MW239.66 g/mol
LogP2.25
Rot. Bonds4

About 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride

2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride (PubChem CID 91138879) has the molecular formula C7H11ClNO2PS and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride.

Molecular Properties

Compound Name2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride
PubChem CID91138879
Molecular FormulaC7H11ClNO2PS
Molecular Weight239.66 g/mol
Exact Mass238.99
IUPAC Name2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride
SMILES[H]/N=C/C(=P\CC=C(C)C)S(=O)(=O)Cl
InChIInChI=1S/C7H11ClNO2PS/c1-6(2)3-4-12-7(5-9)13(8,10)11/h3,5,9H,4H2,1-2H3/b9-5+
InChIKeyCACRAPHDGQNXJL-WEVVVXLNSA-N
XLogP2.25
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride?
The IUPAC name of 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride (CID 91138879) is 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride.
What is the SMILES notation for 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride?
The canonical SMILES for 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride is [H]/N=C/C(=P\CC=C(C)C)S(=O)(=O)Cl.
What is the InChIKey of 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride?
The InChIKey is CACRAPHDGQNXJL-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H11ClNO2PS/c1-6(2)3-4-12-7(5-9)13(8,10)11/h3,5,9H,4H2,1-2H3/b9-5+.
What are the key properties of 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride?
2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride has a molecular weight of 239.66 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-(3-methylbut-2-enylphosphanylidene)ethanesulfonyl chloride is sourced from PubChem (CID 91138879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).