6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride

C8H3ClF3NO3S2 — CID 131522980

IUPAC6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc2ccc(SC(F)(F)F)cc2o1
InChIInChI=1S/C8H3ClF3NO3S2/c9-18(14,15)7-13-5-2-1-4(3-6(5)16-7)17-8(10,11)12/h1-3H
InChIKeyISTFABBPJPRJOZ-UHFFFAOYSA-N
MW317.70 g/mol
LogP3.37
Rot. Bonds2

About 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride

6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride (PubChem CID 131522980) has the molecular formula C8H3ClF3NO3S2 and a molecular weight of 317.70 g/mol. Its IUPAC name is 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride.

Molecular Properties

Compound Name6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride
PubChem CID131522980
Molecular FormulaC8H3ClF3NO3S2
Molecular Weight317.70 g/mol
Exact Mass316.92
IUPAC Name6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc2ccc(SC(F)(F)F)cc2o1
InChIInChI=1S/C8H3ClF3NO3S2/c9-18(14,15)7-13-5-2-1-4(3-6(5)16-7)17-8(10,11)12/h1-3H
InChIKeyISTFABBPJPRJOZ-UHFFFAOYSA-N
XLogP3.37
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride?
The IUPAC name of 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride (CID 131522980) is 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride.
What is the SMILES notation for 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride?
The canonical SMILES for 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride is O=S(=O)(Cl)c1nc2ccc(SC(F)(F)F)cc2o1.
What is the InChIKey of 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride?
The InChIKey is ISTFABBPJPRJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO3S2/c9-18(14,15)7-13-5-2-1-4(3-6(5)16-7)17-8(10,11)12/h1-3H.
What are the key properties of 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride?
6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride has a molecular weight of 317.70 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride is sourced from PubChem (CID 131522980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).