(2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane

C16H8F4O7S — CID 87768281

IUPAC(2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1c(F)c(O)c(OF)c(OF)c1F.S
InChIInChI=1S/C16H6F4O7.H2S/c17-11-10(12(18)14(26-19)15(27-20)13(11)22)16(23)24-7-3-1-6-2-4-9(21)25-8(6)5-7;/h1-5,22H;1H2
InChIKeyUCCQRAXJYWOPHT-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.64
Rot. Bonds4

About (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane

(2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane (PubChem CID 87768281) has the molecular formula C16H8F4O7S and a molecular weight of 420.29 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane
PubChem CID87768281
Molecular FormulaC16H8F4O7S
Molecular Weight420.29 g/mol
Exact Mass419.99
IUPAC Name(2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1c(F)c(O)c(OF)c(OF)c1F.S
InChIInChI=1S/C16H6F4O7.H2S/c17-11-10(12(18)14(26-19)15(27-20)13(11)22)16(23)24-7-3-1-6-2-4-9(21)25-8(6)5-7;/h1-5,22H;1H2
InChIKeyUCCQRAXJYWOPHT-UHFFFAOYSA-N
XLogP3.64
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 3-fluorobenzoate
CID 7920952
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 9192899
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8921115
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 7920887
(2-oxochromen-7-yl) hypoiodite
CID 138751183
2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium
CID 87537162

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane?
The IUPAC name of (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane (CID 87768281) is (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane.
What is the SMILES notation for (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane?
The canonical SMILES for (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane is O=C(Oc1ccc2ccc(=O)oc2c1)c1c(F)c(O)c(OF)c(OF)c1F.S.
What is the InChIKey of (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane?
The InChIKey is UCCQRAXJYWOPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F4O7.H2S/c17-11-10(12(18)14(26-19)15(27-20)13(11)22)16(23)24-7-3-1-6-2-4-9(21)25-8(6)5-7;/h1-5,22H;1H2.
What are the key properties of (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane?
(2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane has a molecular weight of 420.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane is sourced from PubChem (CID 87768281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).