[4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate

C20H17ClO6S — CID 163669412

IUPAC[4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate
SMILESCC(=O)Cc1c(C)c2ccc(OS(=O)(=O)c3cccc(Cl)c3)c(C)c2oc1=O
InChIInChI=1S/C20H17ClO6S/c1-11(22)9-17-12(2)16-7-8-18(13(3)19(16)26-20(17)23)27-28(24,25)15-6-4-5-14(21)10-15/h4-8,10H,9H2,1-3H3
InChIKeyAKJIOZHJRHXSPE-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.96
Rot. Bonds5

About [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate

[4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate (PubChem CID 163669412) has the molecular formula C20H17ClO6S and a molecular weight of 420.87 g/mol. Its IUPAC name is [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate
PubChem CID163669412
Molecular FormulaC20H17ClO6S
Molecular Weight420.87 g/mol
Exact Mass420.04
IUPAC Name[4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate
SMILESCC(=O)Cc1c(C)c2ccc(OS(=O)(=O)c3cccc(Cl)c3)c(C)c2oc1=O
InChIInChI=1S/C20H17ClO6S/c1-11(22)9-17-12(2)16-7-8-18(13(3)19(16)26-20(17)23)27-28(24,25)15-6-4-5-14(21)10-15/h4-8,10H,9H2,1-3H3
InChIKeyAKJIOZHJRHXSPE-UHFFFAOYSA-N
XLogP3.96
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.96
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

4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163710421
N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4913962
2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 91552092
(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
CID 2291880
N-(2,3-dichlorophenyl)-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4871526
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 7083781
ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579698

Frequently Asked Questions

What is the IUPAC name of [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate?
The IUPAC name of [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate (CID 163669412) is [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate.
What is the SMILES notation for [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate?
The canonical SMILES for [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate is CC(=O)Cc1c(C)c2ccc(OS(=O)(=O)c3cccc(Cl)c3)c(C)c2oc1=O.
What is the InChIKey of [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate?
The InChIKey is AKJIOZHJRHXSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6S/c1-11(22)9-17-12(2)16-7-8-18(13(3)19(16)26-20(17)23)27-28(24,25)15-6-4-5-14(21)10-15/h4-8,10H,9H2,1-3H3.
What are the key properties of [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate?
[4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate has a molecular weight of 420.87 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-dimethyl-2-oxo-3-(2-oxopropyl)chromen-7-yl] 3-chlorobenzenesulfonate is sourced from PubChem (CID 163669412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).