[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate

C20H18O6S — CID 87764260

IUPAC[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate
SMILESCC(=O)CC(c1ccccc1)c1c(OS(C)(=O)=O)c2ccccc2oc1=O
InChIInChI=1S/C20H18O6S/c1-13(21)12-16(14-8-4-3-5-9-14)18-19(26-27(2,23)24)15-10-6-7-11-17(15)25-20(18)22/h3-11,16H,12H2,1-2H3
InChIKeyZQISRGRDDHOEGJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.24
Rot. Bonds6

About [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate

[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate (PubChem CID 87764260) has the molecular formula C20H18O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate
PubChem CID87764260
Molecular FormulaC20H18O6S
Molecular Weight386.43 g/mol
Exact Mass386.08
IUPAC Name[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate
SMILESCC(=O)CC(c1ccccc1)c1c(OS(C)(=O)=O)c2ccccc2oc1=O
InChIInChI=1S/C20H18O6S/c1-13(21)12-16(14-8-4-3-5-9-14)18-19(26-27(2,23)24)15-10-6-7-11-17(15)25-20(18)22/h3-11,16H,12H2,1-2H3
InChIKeyZQISRGRDDHOEGJ-UHFFFAOYSA-N
XLogP3.24
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
[2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate
CID 126456034
5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
CID 54370756
[3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
CID 6976816
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate
CID 23708495
lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
CID 11983133

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate?
The IUPAC name of [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate (CID 87764260) is [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate.
What is the SMILES notation for [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate?
The canonical SMILES for [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate is CC(=O)CC(c1ccccc1)c1c(OS(C)(=O)=O)c2ccccc2oc1=O.
What is the InChIKey of [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate?
The InChIKey is ZQISRGRDDHOEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S/c1-13(21)12-16(14-8-4-3-5-9-14)18-19(26-27(2,23)24)15-10-6-7-11-17(15)25-20(18)22/h3-11,16H,12H2,1-2H3.
What are the key properties of [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate?
[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate has a molecular weight of 386.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate is sourced from PubChem (CID 87764260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).