[3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate

C28H28O8S — CID 53305202

IUPAC[3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1C(=O)c1cc(OC)c2c(c1OC)C=CC(C)(C)O2
InChIInChI=1S/C28H28O8S/c1-17-7-10-19(11-8-17)37(30,31)36-18-9-12-23(32-4)21(15-18)25(29)22-16-24(33-5)27-20(26(22)34-6)13-14-28(2,3)35-27/h7-16H,1-6H3
InChIKeyVSWYMZVQXWJIGU-UHFFFAOYSA-N
MW524.59 g/mol
LogP5.20
Rot. Bonds8

About [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate

[3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 53305202) has the molecular formula C28H28O8S and a molecular weight of 524.59 g/mol. Its IUPAC name is [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID53305202
Molecular FormulaC28H28O8S
Molecular Weight524.59 g/mol
Exact Mass524.15
IUPAC Name[3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1C(=O)c1cc(OC)c2c(c1OC)C=CC(C)(C)O2
InChIInChI=1S/C28H28O8S/c1-17-7-10-19(11-8-17)37(30,31)36-18-9-12-23(32-4)21(15-18)25(29)22-16-24(33-5)27-20(26(22)34-6)13-14-28(2,3)35-27/h7-16H,1-6H3
InChIKeyVSWYMZVQXWJIGU-UHFFFAOYSA-N
XLogP5.20
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate
CID 175355398
(5-methoxy-2,2-dimethylchromen-8-yl)-(2-methoxyphenyl)methanone
CID 132850797
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 130396430
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 3719300
phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate
CID 88673399
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895

Frequently Asked Questions

What is the IUPAC name of [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate (CID 53305202) is [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate is COc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1C(=O)c1cc(OC)c2c(c1OC)C=CC(C)(C)O2.
What is the InChIKey of [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is VSWYMZVQXWJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O8S/c1-17-7-10-19(11-8-17)37(30,31)36-18-9-12-23(32-4)21(15-18)25(29)22-16-24(33-5)27-20(26(22)34-6)13-14-28(2,3)35-27/h7-16H,1-6H3.
What are the key properties of [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate?
[3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 524.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 53305202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).