3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride

C22H16ClFN2O3S — CID 58042351

IUPAC3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride
SMILESCn1nccc1-c1cc(-c2ccccc2)ccc1Oc1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C22H16ClFN2O3S/c1-26-20(11-12-25-26)18-13-16(15-5-3-2-4-6-15)7-9-21(18)29-22-10-8-17(14-19(22)24)30(23,27)28/h2-14H,1H3
InChIKeyZEMVURFZAVURDI-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.61
Rot. Bonds5

About 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride

3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride (PubChem CID 58042351) has the molecular formula C22H16ClFN2O3S and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride
PubChem CID58042351
Molecular FormulaC22H16ClFN2O3S
Molecular Weight442.90 g/mol
Exact Mass442.06
IUPAC Name3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride
SMILESCn1nccc1-c1cc(-c2ccccc2)ccc1Oc1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C22H16ClFN2O3S/c1-26-20(11-12-25-26)18-13-16(15-5-3-2-4-6-15)7-9-21(18)29-22-10-8-17(14-19(22)24)30(23,27)28/h2-14H,1H3
InChIKeyZEMVURFZAVURDI-UHFFFAOYSA-N
XLogP5.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride (CID 58042351) is 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride is Cn1nccc1-c1cc(-c2ccccc2)ccc1Oc1ccc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride?
The InChIKey is ZEMVURFZAVURDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S/c1-26-20(11-12-25-26)18-13-16(15-5-3-2-4-6-15)7-9-21(18)29-22-10-8-17(14-19(22)24)30(23,27)28/h2-14H,1H3.
What are the key properties of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride?
3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride has a molecular weight of 442.90 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride is sourced from PubChem (CID 58042351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).