4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride

C12H11ClF2N2O3S — CID 81264849

IUPAC4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride
SMILESCCn1cc(COc2c(F)cc(S(=O)(=O)Cl)cc2F)cn1
InChIInChI=1S/C12H11ClF2N2O3S/c1-2-17-6-8(5-16-17)7-20-12-10(14)3-9(4-11(12)15)21(13,18)19/h3-6H,2,7H2,1H3
InChIKeyIKAYMKDKYAZWTH-UHFFFAOYSA-N
MW336.75 g/mol
LogP2.69
Rot. Bonds5

About 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride

4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride (PubChem CID 81264849) has the molecular formula C12H11ClF2N2O3S and a molecular weight of 336.75 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride
PubChem CID81264849
Molecular FormulaC12H11ClF2N2O3S
Molecular Weight336.75 g/mol
Exact Mass336.01
IUPAC Name4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride
SMILESCCn1cc(COc2c(F)cc(S(=O)(=O)Cl)cc2F)cn1
InChIInChI=1S/C12H11ClF2N2O3S/c1-2-17-6-8(5-16-17)7-20-12-10(14)3-9(4-11(12)15)21(13,18)19/h3-6H,2,7H2,1H3
InChIKeyIKAYMKDKYAZWTH-UHFFFAOYSA-N
XLogP2.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride (CID 81264849) is 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride is CCn1cc(COc2c(F)cc(S(=O)(=O)Cl)cc2F)cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride?
The InChIKey is IKAYMKDKYAZWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O3S/c1-2-17-6-8(5-16-17)7-20-12-10(14)3-9(4-11(12)15)21(13,18)19/h3-6H,2,7H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride?
4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride has a molecular weight of 336.75 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 81264849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).