[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate

C27H23F3O11S — CID 175124931

IUPAC[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OS(=O)(=O)c3cccc(OC(F)(F)F)c3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C27H23F3O11S/c1-34-16-12-18(35-2)22-19(13-16)39-24(14-9-20(36-3)25(38-5)21(10-14)37-4)26(23(22)31)41-42(32,33)17-8-6-7-15(11-17)40-27(28,29)30/h6-13H,1-5H3
InChIKeyNPZHHFUVQMSZID-UHFFFAOYSA-N
MW612.53 g/mol
LogP5.17
Rot. Bonds10

About [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate

[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate (PubChem CID 175124931) has the molecular formula C27H23F3O11S and a molecular weight of 612.53 g/mol. Its IUPAC name is [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate
PubChem CID175124931
Molecular FormulaC27H23F3O11S
Molecular Weight612.53 g/mol
Exact Mass612.09
IUPAC Name[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OS(=O)(=O)c3cccc(OC(F)(F)F)c3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C27H23F3O11S/c1-34-16-12-18(35-2)22-19(13-16)39-24(14-9-20(36-3)25(38-5)21(10-14)37-4)26(23(22)31)41-42(32,33)17-8-6-7-15(11-17)40-27(28,29)30/h6-13H,1-5H3
InChIKeyNPZHHFUVQMSZID-UHFFFAOYSA-N
XLogP5.17
TPSA128.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
5,7-dimethoxy-3-(2-methylpentan-2-yloxy)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 170011203
3-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 175510192
3-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 155776413
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
5,7-dimethoxy-3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 175510183
3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-8-methylquinazolin-4-one
CID 175398986
3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 174051115
[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate
CID 163213520
(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561288
5,7-dimethoxy-3-[4-[2-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 167313415
3-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 141479021

Frequently Asked Questions

What is the IUPAC name of [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate (CID 175124931) is [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate is COc1cc(OC)c2c(=O)c(OS(=O)(=O)c3cccc(OC(F)(F)F)c3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate?
The InChIKey is NPZHHFUVQMSZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O11S/c1-34-16-12-18(35-2)22-19(13-16)39-24(14-9-20(36-3)25(38-5)21(10-14)37-4)26(23(22)31)41-42(32,33)17-8-6-7-15(11-17)40-27(28,29)30/h6-13H,1-5H3.
What are the key properties of [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate?
[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate has a molecular weight of 612.53 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 175124931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).