7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid

C19H16F4O7S — CID 88725569

IUPAC7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid
SMILESCc1c(C)c2ccc(O)cc2oc1=O.O=S(=O)(O)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H10O3.C8H6F4O4S/c1-6-7(2)11(13)14-10-5-8(12)3-4-9(6)10;9-7(10)8(11,12)16-5-1-3-6(4-2-5)17(13,14)15/h3-5,12H,1-2H3;1-4,7H,(H,13,14,15)
InChIKeyLVNGECWNCKFGCN-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.29
Rot. Bonds4

About 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid

7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid (PubChem CID 88725569) has the molecular formula C19H16F4O7S and a molecular weight of 464.39 g/mol. Its IUPAC name is 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid.

Molecular Properties

Compound Name7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid
PubChem CID88725569
Molecular FormulaC19H16F4O7S
Molecular Weight464.39 g/mol
Exact Mass464.06
IUPAC Name7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid
SMILESCc1c(C)c2ccc(O)cc2oc1=O.O=S(=O)(O)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H10O3.C8H6F4O4S/c1-6-7(2)11(13)14-10-5-8(12)3-4-9(6)10;9-7(10)8(11,12)16-5-1-3-6(4-2-5)17(13,14)15/h3-5,12H,1-2H3;1-4,7H,(H,13,14,15)
InChIKeyLVNGECWNCKFGCN-UHFFFAOYSA-N
XLogP4.29
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3-(4-hydroxy-2-methylphenyl)-4-methylchromen-2-one
CID 89042295
sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid
CID 159622100
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
7-hydroxy-4-methyl-3-phosphanylchromen-2-one
CID 88515701
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
CID 88677960
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate
CID 13309315
7-hydroxy-3-[(4-methoxyphenyl)diazenyl]-4-methylchromen-2-one
CID 135456776
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid?
The IUPAC name of 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid (CID 88725569) is 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid.
What is the SMILES notation for 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid?
The canonical SMILES for 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid is Cc1c(C)c2ccc(O)cc2oc1=O.O=S(=O)(O)c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid?
The InChIKey is LVNGECWNCKFGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3.C8H6F4O4S/c1-6-7(2)11(13)14-10-5-8(12)3-4-9(6)10;9-7(10)8(11,12)16-5-1-3-6(4-2-5)17(13,14)15/h3-5,12H,1-2H3;1-4,7H,(H,13,14,15).
What are the key properties of 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid?
7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid has a molecular weight of 464.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,4-dimethylchromen-2-one;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid is sourced from PubChem (CID 88725569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).