methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate

C25H35NO7S — CID 20580421

IUPACmethyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate
SMILESCOOCc1cc(NS(=O)Oc2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(C(=O)OC)c1O
InChIInChI=1S/C25H35NO7S/c1-14(2)17-10-20(15(3)4)24(21(11-17)16(5)6)33-34(29)26-19-9-18(13-32-31-8)23(27)22(12-19)25(28)30-7/h9-12,14-16,26-27H,13H2,1-8H3
InChIKeyLWEADWNUSBVZFW-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.70
Rot. Bonds11

About methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate

methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate (PubChem CID 20580421) has the molecular formula C25H35NO7S and a molecular weight of 493.62 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate
PubChem CID20580421
Molecular FormulaC25H35NO7S
Molecular Weight493.62 g/mol
Exact Mass493.21
IUPAC Namemethyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate
SMILESCOOCc1cc(NS(=O)Oc2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(C(=O)OC)c1O
InChIInChI=1S/C25H35NO7S/c1-14(2)17-10-20(15(3)4)24(21(11-17)16(5)6)33-34(29)26-19-9-18(13-32-31-8)23(27)22(12-19)25(28)30-7/h9-12,14-16,26-27H,13H2,1-8H3
InChIKeyLWEADWNUSBVZFW-UHFFFAOYSA-N
XLogP5.70
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate (CID 20580421) is methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate is COOCc1cc(NS(=O)Oc2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(C(=O)OC)c1O.
What is the InChIKey of methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate?
The InChIKey is LWEADWNUSBVZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO7S/c1-14(2)17-10-20(15(3)4)24(21(11-17)16(5)6)33-34(29)26-19-9-18(13-32-31-8)23(27)22(12-19)25(28)30-7/h9-12,14-16,26-27H,13H2,1-8H3.
What are the key properties of methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate?
methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate has a molecular weight of 493.62 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate is sourced from PubChem (CID 20580421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).