[5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate

C21H22O7S — CID 175355398

IUPAC[5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate
SMILESCOc1c2c(cc(OS(=O)(=O)c3ccc(C)cc3)c1COC=O)OC(C)(C)C=C2
InChIInChI=1S/C21H22O7S/c1-14-5-7-15(8-6-14)29(23,24)28-19-11-18-16(9-10-21(2,3)27-18)20(25-4)17(19)12-26-13-22/h5-11,13H,12H2,1-4H3
InChIKeyZYZIACMKFKBHCN-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.63
Rot. Bonds7

About [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate

[5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate (PubChem CID 175355398) has the molecular formula C21H22O7S and a molecular weight of 418.47 g/mol. Its IUPAC name is [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate.

Molecular Properties

Compound Name[5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate
PubChem CID175355398
Molecular FormulaC21H22O7S
Molecular Weight418.47 g/mol
Exact Mass418.11
IUPAC Name[5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate
SMILESCOc1c2c(cc(OS(=O)(=O)c3ccc(C)cc3)c1COC=O)OC(C)(C)C=C2
InChIInChI=1S/C21H22O7S/c1-14-5-7-15(8-6-14)29(23,24)28-19-11-18-16(9-10-21(2,3)27-18)20(25-4)17(19)12-26-13-22/h5-11,13H,12H2,1-4H3
InChIKeyZYZIACMKFKBHCN-UHFFFAOYSA-N
XLogP3.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate
CID 53305202
(2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate
CID 134846188
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)butan-1-one
CID 118199588
(5-methoxy-2,2-dimethylchromen-6-yl)-(6-methoxy-7-methyl-2H-chromen-4-yl)methanone
CID 118199572
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
CID 45112649
5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde
CID 91456587
[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate
CID 139561631
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate?
The IUPAC name of [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate (CID 175355398) is [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate.
What is the SMILES notation for [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate?
The canonical SMILES for [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate is COc1c2c(cc(OS(=O)(=O)c3ccc(C)cc3)c1COC=O)OC(C)(C)C=C2.
What is the InChIKey of [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate?
The InChIKey is ZYZIACMKFKBHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7S/c1-14-5-7-15(8-6-14)29(23,24)28-19-11-18-16(9-10-21(2,3)27-18)20(25-4)17(19)12-26-13-22/h5-11,13H,12H2,1-4H3.
What are the key properties of [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate?
[5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate has a molecular weight of 418.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate is sourced from PubChem (CID 175355398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).