1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene

C21H26NO5S- — CID 67109965

IUPAC1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene
SMILESCC(C)C(C(=O)OC(C)(C)C)N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C21H27NO5S/c1-14(2)19(20(24)27-21(3,4)5)22(28(25)26)17-10-6-15(7-11-17)16-8-12-18(23)13-9-16/h6-14,19,23H,1-5H3,(H,25,26)/p-1
InChIKeyMUWIQWQHJSQSQJ-UHFFFAOYSA-M
MW404.51 g/mol
LogP4.03
Rot. Bonds6

About 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene

1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene (PubChem CID 67109965) has the molecular formula C21H26NO5S- and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene
PubChem CID67109965
Molecular FormulaC21H26NO5S-
Molecular Weight404.51 g/mol
Exact Mass404.15
IUPAC Name1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene
SMILESCC(C)C(C(=O)OC(C)(C)C)N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C21H27NO5S/c1-14(2)19(20(24)27-21(3,4)5)22(28(25)26)17-10-6-15(7-11-17)16-8-12-18(23)13-9-16/h6-14,19,23H,1-5H3,(H,25,26)/p-1
InChIKeyMUWIQWQHJSQSQJ-UHFFFAOYSA-M
XLogP4.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene?
The IUPAC name of 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene (CID 67109965) is 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene.
What is the SMILES notation for 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene?
The canonical SMILES for 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene is CC(C)C(C(=O)OC(C)(C)C)N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-].
What is the InChIKey of 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene?
The InChIKey is MUWIQWQHJSQSQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27NO5S/c1-14(2)19(20(24)27-21(3,4)5)22(28(25)26)17-10-6-15(7-11-17)16-8-12-18(23)13-9-16/h6-14,19,23H,1-5H3,(H,25,26)/p-1.
What are the key properties of 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene?
1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene has a molecular weight of 404.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene is sourced from PubChem (CID 67109965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).