[4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate

C18H15ClO6S — CID 71600441

IUPAC[4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc3c(CCl)cc(=O)oc3c2C)cc1
InChIInChI=1S/C18H15ClO6S/c1-11-16(8-7-15-12(10-19)9-17(20)24-18(11)15)25-26(21,22)14-5-3-13(23-2)4-6-14/h3-9H,10H2,1-2H3
InChIKeySJDCEHYJBRAKJJ-UHFFFAOYSA-N
MW394.83 g/mol
LogP3.62
Rot. Bonds5

About [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate

[4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate (PubChem CID 71600441) has the molecular formula C18H15ClO6S and a molecular weight of 394.83 g/mol. Its IUPAC name is [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate
PubChem CID71600441
Molecular FormulaC18H15ClO6S
Molecular Weight394.83 g/mol
Exact Mass394.03
IUPAC Name[4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc3c(CCl)cc(=O)oc3c2C)cc1
InChIInChI=1S/C18H15ClO6S/c1-11-16(8-7-15-12(10-19)9-17(20)24-18(11)15)25-26(21,22)14-5-3-13(23-2)4-6-14/h3-9H,10H2,1-2H3
InChIKeySJDCEHYJBRAKJJ-UHFFFAOYSA-N
XLogP3.62
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
CID 2291880
4-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methylchromen-2-one
CID 54711766
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate
CID 8823391
(2,4-dimethoxyphenyl)methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 2689355
4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one
CID 70694639
4-hydroxy-7-methoxy-8-methylchromen-2-one
CID 54728807
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
4-(chloromethyl)-6,7-dimethoxychromen-2-one
CID 12070149
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303
(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
CID 2293295
N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide
CID 34066534

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate?
The IUPAC name of [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate (CID 71600441) is [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate?
The canonical SMILES for [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc3c(CCl)cc(=O)oc3c2C)cc1.
What is the InChIKey of [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate?
The InChIKey is SJDCEHYJBRAKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO6S/c1-11-16(8-7-15-12(10-19)9-17(20)24-18(11)15)25-26(21,22)14-5-3-13(23-2)4-6-14/h3-9H,10H2,1-2H3.
What are the key properties of [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate?
[4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate has a molecular weight of 394.83 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 71600441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).