2-butan-2-ylpyrazole-3-sulfonyl chloride

C7H11ClN2O2S — CID 50896625

IUPAC2-butan-2-ylpyrazole-3-sulfonyl chloride
SMILESCCC(C)n1nccc1S(=O)(=O)Cl
InChIInChI=1S/C7H11ClN2O2S/c1-3-6(2)10-7(4-5-9-10)13(8,11)12/h4-6H,3H2,1-2H3
InChIKeyTUNSDONYUQYIRX-UHFFFAOYSA-N
MW222.70 g/mol
LogP1.78
Rot. Bonds3

About 2-butan-2-ylpyrazole-3-sulfonyl chloride

2-butan-2-ylpyrazole-3-sulfonyl chloride (PubChem CID 50896625) has the molecular formula C7H11ClN2O2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 2-butan-2-ylpyrazole-3-sulfonyl chloride.

Molecular Properties

Compound Name2-butan-2-ylpyrazole-3-sulfonyl chloride
PubChem CID50896625
Molecular FormulaC7H11ClN2O2S
Molecular Weight222.70 g/mol
Exact Mass222.02
IUPAC Name2-butan-2-ylpyrazole-3-sulfonyl chloride
SMILESCCC(C)n1nccc1S(=O)(=O)Cl
InChIInChI=1S/C7H11ClN2O2S/c1-3-6(2)10-7(4-5-9-10)13(8,11)12/h4-6H,3H2,1-2H3
InChIKeyTUNSDONYUQYIRX-UHFFFAOYSA-N
XLogP1.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-1H-pyrazole-3-sulfonyl chloride
CID 13474466
1-methyl-1H-pyrazole-3-sulfonamide
CID 14835643
1-ethyl-1H-pyrazole-5-sulfonyl chloride
CID 18981633
1-methyl-1H-pyrazole-5-sulfonamide
CID 22420731
1-Methyl-1H-pyrazole-5-sulfonyl chloride
CID 22472621
1-(propan-2-yl)-1H-pyrazole-5-sulfonyl chloride
CID 45923687
1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride
CID 54595051
1-ethyl-1H-pyrazole-3-sulfonyl chloride
CID 66509456
1H-Pyrazole-3-sulfonyl chloride, 1-(1-methylethyl)-
CID 66509457
1H-Pyrazole-3-sulfonyl chloride, 1-(2,2,2-trifluoroethyl)-
CID 66509474
1-(methoxymethyl)-1H-pyrazole-5-sulfonyl chloride
CID 75481045
1-Cyclopropyl-1H-pyrazole-3-sulfonyl chloride
CID 122480589

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylpyrazole-3-sulfonyl chloride?
The IUPAC name of 2-butan-2-ylpyrazole-3-sulfonyl chloride (CID 50896625) is 2-butan-2-ylpyrazole-3-sulfonyl chloride.
What is the SMILES notation for 2-butan-2-ylpyrazole-3-sulfonyl chloride?
The canonical SMILES for 2-butan-2-ylpyrazole-3-sulfonyl chloride is CCC(C)n1nccc1S(=O)(=O)Cl.
What is the InChIKey of 2-butan-2-ylpyrazole-3-sulfonyl chloride?
The InChIKey is TUNSDONYUQYIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2S/c1-3-6(2)10-7(4-5-9-10)13(8,11)12/h4-6H,3H2,1-2H3.
What are the key properties of 2-butan-2-ylpyrazole-3-sulfonyl chloride?
2-butan-2-ylpyrazole-3-sulfonyl chloride has a molecular weight of 222.70 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylpyrazole-3-sulfonyl chloride is sourced from PubChem (CID 50896625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).