1-[4-(difluoromethylsulfonyl)phenyl]tetrazole

C8H6F2N4O2S — CID 21450971

IUPAC1-[4-(difluoromethylsulfonyl)phenyl]tetrazole
SMILESO=S(=O)(c1ccc(-n2cnnn2)cc1)C(F)F
InChIInChI=1S/C8H6F2N4O2S/c9-8(10)17(15,16)7-3-1-6(2-4-7)14-5-11-12-13-14/h1-5,8H
InChIKeyIIGBNXKCYATMMX-UHFFFAOYSA-N
MW260.23 g/mol
LogP0.66
Rot. Bonds3

About 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole

1-[4-(difluoromethylsulfonyl)phenyl]tetrazole (PubChem CID 21450971) has the molecular formula C8H6F2N4O2S and a molecular weight of 260.23 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)phenyl]tetrazole
PubChem CID21450971
Molecular FormulaC8H6F2N4O2S
Molecular Weight260.23 g/mol
Exact Mass260.02
IUPAC Name1-[4-(difluoromethylsulfonyl)phenyl]tetrazole
SMILESO=S(=O)(c1ccc(-n2cnnn2)cc1)C(F)F
InChIInChI=1S/C8H6F2N4O2S/c9-8(10)17(15,16)7-3-1-6(2-4-7)14-5-11-12-13-14/h1-5,8H
InChIKeyIIGBNXKCYATMMX-UHFFFAOYSA-N
XLogP0.66
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole (CID 21450971) is 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole is O=S(=O)(c1ccc(-n2cnnn2)cc1)C(F)F.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole?
The InChIKey is IIGBNXKCYATMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N4O2S/c9-8(10)17(15,16)7-3-1-6(2-4-7)14-5-11-12-13-14/h1-5,8H.
What are the key properties of 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole?
1-[4-(difluoromethylsulfonyl)phenyl]tetrazole has a molecular weight of 260.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)phenyl]tetrazole is sourced from PubChem (CID 21450971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).