7-fluoro-4-methylsulfonyl-1,3-benzothiazole

C8H6FNO2S2 — CID 123995748

IUPAC7-fluoro-4-methylsulfonyl-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc(F)c2scnc12
InChIInChI=1S/C8H6FNO2S2/c1-14(11,12)6-3-2-5(9)8-7(6)10-4-13-8/h2-4H,1H3
InChIKeyYUPLMRSIIOKGCU-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.84
Rot. Bonds1

About 7-fluoro-4-methylsulfonyl-1,3-benzothiazole

7-fluoro-4-methylsulfonyl-1,3-benzothiazole (PubChem CID 123995748) has the molecular formula C8H6FNO2S2 and a molecular weight of 231.27 g/mol. Its IUPAC name is 7-fluoro-4-methylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name7-fluoro-4-methylsulfonyl-1,3-benzothiazole
PubChem CID123995748
Molecular FormulaC8H6FNO2S2
Molecular Weight231.27 g/mol
Exact Mass230.98
IUPAC Name7-fluoro-4-methylsulfonyl-1,3-benzothiazole
SMILESCS(=O)(=O)c1ccc(F)c2scnc12
InChIInChI=1S/C8H6FNO2S2/c1-14(11,12)6-3-2-5(9)8-7(6)10-4-13-8/h2-4H,1H3
InChIKeyYUPLMRSIIOKGCU-UHFFFAOYSA-N
XLogP1.84
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methylsulfonyl-1,3-benzothiazole?
The IUPAC name of 7-fluoro-4-methylsulfonyl-1,3-benzothiazole (CID 123995748) is 7-fluoro-4-methylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 7-fluoro-4-methylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 7-fluoro-4-methylsulfonyl-1,3-benzothiazole is CS(=O)(=O)c1ccc(F)c2scnc12.
What is the InChIKey of 7-fluoro-4-methylsulfonyl-1,3-benzothiazole?
The InChIKey is YUPLMRSIIOKGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2S2/c1-14(11,12)6-3-2-5(9)8-7(6)10-4-13-8/h2-4H,1H3.
What are the key properties of 7-fluoro-4-methylsulfonyl-1,3-benzothiazole?
7-fluoro-4-methylsulfonyl-1,3-benzothiazole has a molecular weight of 231.27 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 123995748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).