4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride

C8H7FN4O4S2 — CID 75456619

IUPAC4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C8H7FN4O4S2/c9-18(14,15)6-1-3-7(4-2-6)19(16,17)13-8-10-5-11-12-8/h1-5H,(H2,10,11,12,13)
InChIKeyPONYYKPLQKDIJS-UHFFFAOYSA-N
MW306.30 g/mol
LogP0.26
Rot. Bonds4

About 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride

4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride (PubChem CID 75456619) has the molecular formula C8H7FN4O4S2 and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride
PubChem CID75456619
Molecular FormulaC8H7FN4O4S2
Molecular Weight306.30 g/mol
Exact Mass305.99
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C8H7FN4O4S2/c9-18(14,15)6-1-3-7(4-2-6)19(16,17)13-8-10-5-11-12-8/h1-5H,(H2,10,11,12,13)
InChIKeyPONYYKPLQKDIJS-UHFFFAOYSA-N
XLogP0.26
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride (CID 75456619) is 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride?
The InChIKey is PONYYKPLQKDIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4O4S2/c9-18(14,15)6-1-3-7(4-2-6)19(16,17)13-8-10-5-11-12-8/h1-5H,(H2,10,11,12,13).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride?
4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride has a molecular weight of 306.30 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-ylsulfamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 75456619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).