3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride

C11H9ClF2N2O3S — CID 81268369

IUPAC3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
SMILESCn1cc(COc2c(F)cc(S(=O)(=O)Cl)cc2F)cn1
InChIInChI=1S/C11H9ClF2N2O3S/c1-16-5-7(4-15-16)6-19-11-9(13)2-8(3-10(11)14)20(12,17)18/h2-5H,6H2,1H3
InChIKeyXWJILZKZEMPHSM-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.20
Rot. Bonds4

About 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride

3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride (PubChem CID 81268369) has the molecular formula C11H9ClF2N2O3S and a molecular weight of 322.72 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
PubChem CID81268369
Molecular FormulaC11H9ClF2N2O3S
Molecular Weight322.72 g/mol
Exact Mass322.00
IUPAC Name3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
SMILESCn1cc(COc2c(F)cc(S(=O)(=O)Cl)cc2F)cn1
InChIInChI=1S/C11H9ClF2N2O3S/c1-16-5-7(4-15-16)6-19-11-9(13)2-8(3-10(11)14)20(12,17)18/h2-5H,6H2,1H3
InChIKeyXWJILZKZEMPHSM-UHFFFAOYSA-N
XLogP2.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride (CID 81268369) is 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride is Cn1cc(COc2c(F)cc(S(=O)(=O)Cl)cc2F)cn1.
What is the InChIKey of 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is XWJILZKZEMPHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O3S/c1-16-5-7(4-15-16)6-19-11-9(13)2-8(3-10(11)14)20(12,17)18/h2-5H,6H2,1H3.
What are the key properties of 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride?
3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 322.72 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 81268369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).