[4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate

C14H10F4O6S2 — CID 139509714

IUPAC[4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc3c(c2)OCS3(O)O)cc1F)C(F)(F)F
InChIInChI=1S/C14H10F4O6S2/c15-10-5-8(1-3-11(10)24-26(21,22)14(16,17)18)9-2-4-13-12(6-9)23-7-25(13,19)20/h1-6,19-20H,7H2
InChIKeyANEXGRKYWKAPTJ-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.18
Rot. Bonds3

About [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate

[4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate (PubChem CID 139509714) has the molecular formula C14H10F4O6S2 and a molecular weight of 414.35 g/mol. Its IUPAC name is [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate
PubChem CID139509714
Molecular FormulaC14H10F4O6S2
Molecular Weight414.35 g/mol
Exact Mass413.99
IUPAC Name[4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc3c(c2)OCS3(O)O)cc1F)C(F)(F)F
InChIInChI=1S/C14H10F4O6S2/c15-10-5-8(1-3-11(10)24-26(21,22)14(16,17)18)9-2-4-13-12(6-9)23-7-25(13,19)20/h1-6,19-20H,7H2
InChIKeyANEXGRKYWKAPTJ-UHFFFAOYSA-N
XLogP4.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate (CID 139509714) is [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccc3c(c2)OCS3(O)O)cc1F)C(F)(F)F.
What is the InChIKey of [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate?
The InChIKey is ANEXGRKYWKAPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4O6S2/c15-10-5-8(1-3-11(10)24-26(21,22)14(16,17)18)9-2-4-13-12(6-9)23-7-25(13,19)20/h1-6,19-20H,7H2.
What are the key properties of [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate?
[4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate has a molecular weight of 414.35 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dihydroxy-1,3λ4-benzoxathiol-6-yl)-2-fluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 139509714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).