2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride

C9H12ClF3N2O2S — CID 64565943

IUPAC2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride
SMILESCC(C)c1nc(S(=O)(=O)Cl)cn1CCC(F)(F)F
InChIInChI=1S/C9H12ClF3N2O2S/c1-6(2)8-14-7(18(10,16)17)5-15(8)4-3-9(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeySWHKQQJXKYCRIQ-UHFFFAOYSA-N
MW304.72 g/mol
LogP2.89
Rot. Bonds4

About 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride

2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride (PubChem CID 64565943) has the molecular formula C9H12ClF3N2O2S and a molecular weight of 304.72 g/mol. Its IUPAC name is 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride
PubChem CID64565943
Molecular FormulaC9H12ClF3N2O2S
Molecular Weight304.72 g/mol
Exact Mass304.03
IUPAC Name2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride
SMILESCC(C)c1nc(S(=O)(=O)Cl)cn1CCC(F)(F)F
InChIInChI=1S/C9H12ClF3N2O2S/c1-6(2)8-14-7(18(10,16)17)5-15(8)4-3-9(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeySWHKQQJXKYCRIQ-UHFFFAOYSA-N
XLogP2.89
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride?
The IUPAC name of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride (CID 64565943) is 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride.
What is the SMILES notation for 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride?
The canonical SMILES for 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride is CC(C)c1nc(S(=O)(=O)Cl)cn1CCC(F)(F)F.
What is the InChIKey of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride?
The InChIKey is SWHKQQJXKYCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2O2S/c1-6(2)8-14-7(18(10,16)17)5-15(8)4-3-9(11,12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride?
2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride has a molecular weight of 304.72 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole-4-sulfonyl chloride is sourced from PubChem (CID 64565943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).