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

C18H20NO5S- — CID 90882601

IUPAC1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene
SMILESCOC(=O)C(C(C)C)N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(21)24-3)19(25(22)23)15-8-4-13(5-9-15)14-6-10-16(20)11-7-14/h4-12,17,20H,1-3H3,(H,22,23)/p-1
InChIKeyAAWQFPZYNUBDGX-UHFFFAOYSA-M
MW362.43 g/mol
LogP2.86
Rot. Bonds6

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

1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene (PubChem CID 90882601) has the molecular formula C18H20NO5S- and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene
PubChem CID90882601
Molecular FormulaC18H20NO5S-
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene
SMILESCOC(=O)C(C(C)C)N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(21)24-3)19(25(22)23)15-8-4-13(5-9-15)14-6-10-16(20)11-7-14/h4-12,17,20H,1-3H3,(H,22,23)/p-1
InChIKeyAAWQFPZYNUBDGX-UHFFFAOYSA-M
XLogP2.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.86
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-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene?
The IUPAC name of 1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene (CID 90882601) is 1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene.
What is the SMILES notation for 1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene?
The canonical SMILES for 1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene is COC(=O)C(C(C)C)N(c1ccc(-c2ccc(O)cc2)cc1)S(=O)[O-].
What is the InChIKey of 1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene?
The InChIKey is AAWQFPZYNUBDGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO5S/c1-12(2)17(18(21)24-3)19(25(22)23)15-8-4-13(5-9-15)14-6-10-16(20)11-7-14/h4-12,17,20H,1-3H3,(H,22,23)/p-1.
What are the key properties of 1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene?
1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene has a molecular weight of 362.43 g/mol, XLogP of 2.86, 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-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene is sourced from PubChem (CID 90882601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).