(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate

C20H17ClO6S — CID 2502829

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCc1ccc2c(COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)cc(=O)oc2c1C
InChIInChI=1S/C20H17ClO6S/c1-11-4-6-15-13(8-18(22)27-19(15)12(11)2)10-26-20(23)16-9-14(28(3,24)25)5-7-17(16)21/h4-9H,10H2,1-3H3
InChIKeyGWERJRLRJBMCNJ-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.82
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2502829) has the molecular formula C20H17ClO6S and a molecular weight of 420.87 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID2502829
Molecular FormulaC20H17ClO6S
Molecular Weight420.87 g/mol
Exact Mass420.04
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCc1ccc2c(COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)cc(=O)oc2c1C
InChIInChI=1S/C20H17ClO6S/c1-11-4-6-15-13(8-18(22)27-19(15)12(11)2)10-26-20(23)16-9-14(28(3,24)25)5-7-17(16)21/h4-9H,10H2,1-3H3
InChIKeyGWERJRLRJBMCNJ-UHFFFAOYSA-N
XLogP3.82
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
CID 18084943
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
2-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30196631
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 55311981
(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7466287
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dichlorophenyl)prop-2-enoate
CID 4665231
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate (CID 2502829) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate is Cc1ccc2c(COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is GWERJRLRJBMCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6S/c1-11-4-6-15-13(8-18(22)27-19(15)12(11)2)10-26-20(23)16-9-14(28(3,24)25)5-7-17(16)21/h4-9H,10H2,1-3H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 420.87 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2502829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).