1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride

C12H21ClN2O3S — CID 106455703

IUPAC1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCC(C)COCCn1cc(S(=O)(=O)Cl)nc1C(C)C
InChIInChI=1S/C12H21ClN2O3S/c1-9(2)8-18-6-5-15-7-11(19(13,16)17)14-12(15)10(3)4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyYRUPYMKBJBXIMH-UHFFFAOYSA-N
MW308.83 g/mol
LogP2.61
Rot. Bonds7

About 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride

1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (PubChem CID 106455703) has the molecular formula C12H21ClN2O3S and a molecular weight of 308.83 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
PubChem CID106455703
Molecular FormulaC12H21ClN2O3S
Molecular Weight308.83 g/mol
Exact Mass308.10
IUPAC Name1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCC(C)COCCn1cc(S(=O)(=O)Cl)nc1C(C)C
InChIInChI=1S/C12H21ClN2O3S/c1-9(2)8-18-6-5-15-7-11(19(13,16)17)14-12(15)10(3)4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyYRUPYMKBJBXIMH-UHFFFAOYSA-N
XLogP2.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (CID 106455703) is 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is CC(C)COCCn1cc(S(=O)(=O)Cl)nc1C(C)C.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The InChIKey is YRUPYMKBJBXIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3S/c1-9(2)8-18-6-5-15-7-11(19(13,16)17)14-12(15)10(3)4/h7,9-10H,5-6,8H2,1-4H3.
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride has a molecular weight of 308.83 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 106455703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).