[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate

C32H33FN2O12S2 — CID 175513614

IUPAC[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSC3=NNC(C)(OS(=O)(=O)c4cccc(F)c4)O3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H33FN2O12S2/c1-32(47-49(37,38)21-10-7-9-19(33)15-21)35-34-31(46-32)48-12-8-11-44-30-27(36)26-22(40-3)16-20(39-2)17-23(26)45-28(30)18-13-24(41-4)29(43-6)25(14-18)42-5/h7,9-10,13-17,35H,8,11-12H2,1-6H3
InChIKeyBRCXOORWECYSJE-UHFFFAOYSA-N
MW720.75 g/mol
LogP5.11
Rot. Bonds14

About [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate

[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate (PubChem CID 175513614) has the molecular formula C32H33FN2O12S2 and a molecular weight of 720.75 g/mol. Its IUPAC name is [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate
PubChem CID175513614
Molecular FormulaC32H33FN2O12S2
Molecular Weight720.75 g/mol
Exact Mass720.15
IUPAC Name[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSC3=NNC(C)(OS(=O)(=O)c4cccc(F)c4)O3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H33FN2O12S2/c1-32(47-49(37,38)21-10-7-9-19(33)15-21)35-34-31(46-32)48-12-8-11-44-30-27(36)26-22(40-3)16-20(39-2)17-23(26)45-28(30)18-13-24(41-4)29(43-6)25(14-18)42-5/h7,9-10,13-17,35H,8,11-12H2,1-6H3
InChIKeyBRCXOORWECYSJE-UHFFFAOYSA-N
XLogP5.11
TPSA162.58 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.75
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate?
The IUPAC name of [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate (CID 175513614) is [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate.
What is the SMILES notation for [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate?
The canonical SMILES for [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate is COc1cc(OC)c2c(=O)c(OCCCSC3=NNC(C)(OS(=O)(=O)c4cccc(F)c4)O3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate?
The InChIKey is BRCXOORWECYSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O12S2/c1-32(47-49(37,38)21-10-7-9-19(33)15-21)35-34-31(46-32)48-12-8-11-44-30-27(36)26-22(40-3)16-20(39-2)17-23(26)45-28(30)18-13-24(41-4)29(43-6)25(14-18)42-5/h7,9-10,13-17,35H,8,11-12H2,1-6H3.
What are the key properties of [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate?
[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate has a molecular weight of 720.75 g/mol, XLogP of 5.11, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-2-methyl-3H-1,3,4-oxadiazol-2-yl] 3-fluorobenzenesulfonate is sourced from PubChem (CID 175513614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).