5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride

C11H16ClF3N2O3S — CID 122171213

IUPAC5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride
SMILESCCC(C)OCc1c(S(=O)(=O)Cl)cnn1CCC(F)(F)F
InChIInChI=1S/C11H16ClF3N2O3S/c1-3-8(2)20-7-9-10(21(12,18)19)6-16-17(9)5-4-11(13,14)15/h6,8H,3-5,7H2,1-2H3
InChIKeyRRQAJDGOPUJMNL-UHFFFAOYSA-N
MW348.77 g/mol
LogP3.08
Rot. Bonds7

About 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride

5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride (PubChem CID 122171213) has the molecular formula C11H16ClF3N2O3S and a molecular weight of 348.77 g/mol. Its IUPAC name is 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride
PubChem CID122171213
Molecular FormulaC11H16ClF3N2O3S
Molecular Weight348.77 g/mol
Exact Mass348.05
IUPAC Name5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride
SMILESCCC(C)OCc1c(S(=O)(=O)Cl)cnn1CCC(F)(F)F
InChIInChI=1S/C11H16ClF3N2O3S/c1-3-8(2)20-7-9-10(21(12,18)19)6-16-17(9)5-4-11(13,14)15/h6,8H,3-5,7H2,1-2H3
InChIKeyRRQAJDGOPUJMNL-UHFFFAOYSA-N
XLogP3.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride (CID 122171213) is 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride is CCC(C)OCc1c(S(=O)(=O)Cl)cnn1CCC(F)(F)F.
What is the InChIKey of 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride?
The InChIKey is RRQAJDGOPUJMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N2O3S/c1-3-8(2)20-7-9-10(21(12,18)19)6-16-17(9)5-4-11(13,14)15/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride?
5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride has a molecular weight of 348.77 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 122171213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).