1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride

C8H10ClF3N2O3S — CID 61491774

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C8H10ClF3N2O3S/c9-18(15,16)7-4-13-14(5-7)2-1-3-17-6-8(10,11)12/h4-5H,1-3,6H2
InChIKeyDMWWBNLHQNEQOQ-UHFFFAOYSA-N
MW306.69 g/mol
LogP1.78
Rot. Bonds6

About 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride

1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride (PubChem CID 61491774) has the molecular formula C8H10ClF3N2O3S and a molecular weight of 306.69 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride
PubChem CID61491774
Molecular FormulaC8H10ClF3N2O3S
Molecular Weight306.69 g/mol
Exact Mass306.01
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C8H10ClF3N2O3S/c9-18(15,16)7-4-13-14(5-7)2-1-3-17-6-8(10,11)12/h4-5H,1-3,6H2
InChIKeyDMWWBNLHQNEQOQ-UHFFFAOYSA-N
XLogP1.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.69
LogP ≤ 51.78
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-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride (CID 61491774) is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cnn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride?
The InChIKey is DMWWBNLHQNEQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2O3S/c9-18(15,16)7-4-13-14(5-7)2-1-3-17-6-8(10,11)12/h4-5H,1-3,6H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride?
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride has a molecular weight of 306.69 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 61491774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).