fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate

C11H11F3O5S — CID 87644843

IUPACfluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate
SMILESCOC(=O)CC1OS(=O)(=O)c2ccccc21.FC(F)F
InChIInChI=1S/C10H10O5S.CHF3/c1-14-10(11)6-8-7-4-2-3-5-9(7)16(12,13)15-8;2-1(3)4/h2-5,8H,6H2,1H3;1H
InChIKeyIBIJZHXKGXWEBE-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.19
Rot. Bonds2

About fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate

fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate (PubChem CID 87644843) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate.

Molecular Properties

Compound Namefluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate
PubChem CID87644843
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Namefluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate
SMILESCOC(=O)CC1OS(=O)(=O)c2ccccc21.FC(F)F
InChIInChI=1S/C10H10O5S.CHF3/c1-14-10(11)6-8-7-4-2-3-5-9(7)16(12,13)15-8;2-1(3)4/h2-5,8H,6H2,1H3;1H
InChIKeyIBIJZHXKGXWEBE-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate?
The IUPAC name of fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate (CID 87644843) is fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate.
What is the SMILES notation for fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate?
The canonical SMILES for fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate is COC(=O)CC1OS(=O)(=O)c2ccccc21.FC(F)F.
What is the InChIKey of fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate?
The InChIKey is IBIJZHXKGXWEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S.CHF3/c1-14-10(11)6-8-7-4-2-3-5-9(7)16(12,13)15-8;2-1(3)4/h2-5,8H,6H2,1H3;1H.
What are the key properties of fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate?
fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate has a molecular weight of 312.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;methyl 2-(1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl)acetate is sourced from PubChem (CID 87644843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).