4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride

C12H16FNO5S2 — CID 114958218

IUPAC4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(S(=O)(=O)NCC2CCCOC2)cc1
InChIInChI=1S/C12H16FNO5S2/c13-20(15,16)11-3-5-12(6-4-11)21(17,18)14-8-10-2-1-7-19-9-10/h3-6,10,14H,1-2,7-9H2
InChIKeyVNUVFTPQKDWZIC-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.05
Rot. Bonds5

About 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride

4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride (PubChem CID 114958218) has the molecular formula C12H16FNO5S2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride
PubChem CID114958218
Molecular FormulaC12H16FNO5S2
Molecular Weight337.39 g/mol
Exact Mass337.05
IUPAC Name4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(S(=O)(=O)NCC2CCCOC2)cc1
InChIInChI=1S/C12H16FNO5S2/c13-20(15,16)11-3-5-12(6-4-11)21(17,18)14-8-10-2-1-7-19-9-10/h3-6,10,14H,1-2,7-9H2
InChIKeyVNUVFTPQKDWZIC-UHFFFAOYSA-N
XLogP1.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride (CID 114958218) is 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(S(=O)(=O)NCC2CCCOC2)cc1.
What is the InChIKey of 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride?
The InChIKey is VNUVFTPQKDWZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S2/c13-20(15,16)11-3-5-12(6-4-11)21(17,18)14-8-10-2-1-7-19-9-10/h3-6,10,14H,1-2,7-9H2.
What are the key properties of 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride?
4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride has a molecular weight of 337.39 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 114958218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).