1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid

C20H22O6S — CID 161355240

IUPAC1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid
SMILESCCCCc1ccccc1C(=O)C(OC)(C(=O)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C20H22O6S/c1-3-4-10-15-11-8-9-14-17(15)19(22)20(26-2,27(23,24)25)18(21)16-12-6-5-7-13-16/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24,25)
InChIKeyVOLLQMMOYAYSNA-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.33
Rot. Bonds9

About 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid

1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid (PubChem CID 161355240) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid
PubChem CID161355240
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Name1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid
SMILESCCCCc1ccccc1C(=O)C(OC)(C(=O)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C20H22O6S/c1-3-4-10-15-11-8-9-14-17(15)19(22)20(26-2,27(23,24)25)18(21)16-12-6-5-7-13-16/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24,25)
InChIKeyVOLLQMMOYAYSNA-UHFFFAOYSA-N
XLogP3.33
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione
CID 66679755
azane;2-butylbenzoic acid
CID 174819524
phenyl-(2-tridecylphenyl)methanone
CID 159151783
butyl benzoate;2-butylbenzoic acid
CID 159034222
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
phenyl 2-butylbenzoate
CID 22439993
2-butylbenzamide
CID 15468173
5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one
CID 18954613
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
(E)-1-(2-butylphenyl)-N-methoxyethanimine
CID 164678029
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid?
The IUPAC name of 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid (CID 161355240) is 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid.
What is the SMILES notation for 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid?
The canonical SMILES for 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid is CCCCc1ccccc1C(=O)C(OC)(C(=O)c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid?
The InChIKey is VOLLQMMOYAYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6S/c1-3-4-10-15-11-8-9-14-17(15)19(22)20(26-2,27(23,24)25)18(21)16-12-6-5-7-13-16/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24,25).
What are the key properties of 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid?
1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid has a molecular weight of 390.46 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid is sourced from PubChem (CID 161355240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).