6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide

C8H3ClF3NO3S — CID 11587305

IUPAC6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C(C(F)(F)F)c2cc(Cl)ccc2O1
InChIInChI=1S/C8H3ClF3NO3S/c9-4-1-2-6-5(3-4)7(8(10,11)12)13-17(14,15)16-6/h1-3H
InChIKeyXGPUAQUZYQLWPJ-UHFFFAOYSA-N
MW285.63 g/mol
LogP2.33
Rot. Bonds

About 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide

6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide (PubChem CID 11587305) has the molecular formula C8H3ClF3NO3S and a molecular weight of 285.63 g/mol. Its IUPAC name is 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide
PubChem CID11587305
Molecular FormulaC8H3ClF3NO3S
Molecular Weight285.63 g/mol
Exact Mass284.95
IUPAC Name6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C(C(F)(F)F)c2cc(Cl)ccc2O1
InChIInChI=1S/C8H3ClF3NO3S/c9-4-1-2-6-5(3-4)7(8(10,11)12)13-17(14,15)16-6/h1-3H
InChIKeyXGPUAQUZYQLWPJ-UHFFFAOYSA-N
XLogP2.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.63
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide (CID 11587305) is 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide is O=S1(=O)N=C(C(F)(F)F)c2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is XGPUAQUZYQLWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO3S/c9-4-1-2-6-5(3-4)7(8(10,11)12)13-17(14,15)16-6/h1-3H.
What are the key properties of 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide?
6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 285.63 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 11587305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).