benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate

C13H11F5O5S — CID 174831737

IUPACbenzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate
SMILESO=COc1cccc(S(F)(F)(F)(F)F)c1.Oc1cccc(O)c1O
InChIInChI=1S/C7H5F5O2S.C6H6O3/c8-15(9,10,11,12)7-3-1-2-6(4-7)14-5-13;7-4-2-1-3-5(8)6(4)9/h1-5H;1-3,7-9H
InChIKeyQNNLCWJHRLLMMJ-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.68
Rot. Bonds3

About benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate

benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate (PubChem CID 174831737) has the molecular formula C13H11F5O5S and a molecular weight of 374.28 g/mol. Its IUPAC name is benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate.

Molecular Properties

Compound Namebenzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate
PubChem CID174831737
Molecular FormulaC13H11F5O5S
Molecular Weight374.28 g/mol
Exact Mass374.02
IUPAC Namebenzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate
SMILESO=COc1cccc(S(F)(F)(F)(F)F)c1.Oc1cccc(O)c1O
InChIInChI=1S/C7H5F5O2S.C6H6O3/c8-15(9,10,11,12)7-3-1-2-6(4-7)14-5-13;7-4-2-1-3-5(8)6(4)9/h1-5H;1-3,7-9H
InChIKeyQNNLCWJHRLLMMJ-UHFFFAOYSA-N
XLogP4.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate?
The IUPAC name of benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate (CID 174831737) is benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate.
What is the SMILES notation for benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate?
The canonical SMILES for benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate is O=COc1cccc(S(F)(F)(F)(F)F)c1.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate?
The InChIKey is QNNLCWJHRLLMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5O2S.C6H6O3/c8-15(9,10,11,12)7-3-1-2-6(4-7)14-5-13;7-4-2-1-3-5(8)6(4)9/h1-5H;1-3,7-9H.
What are the key properties of benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate?
benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate has a molecular weight of 374.28 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;[3-(pentafluoro-λ6-sulfanyl)phenyl] formate is sourced from PubChem (CID 174831737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).