2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C25H22O7S — CID 58318358

IUPAC2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(C(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22O7S/c1-31-22-12-11-17(13-23(22)32-33(29,30)20-9-3-2-4-10-20)21(26)16-25(24(27)28)14-18-7-5-6-8-19(18)15-25/h2-13H,14-16H2,1H3,(H,27,28)
InChIKeyVHXTUCGRTLDXPO-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.91
Rot. Bonds8

About 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 58318358) has the molecular formula C25H22O7S and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID58318358
Molecular FormulaC25H22O7S
Molecular Weight466.51 g/mol
Exact Mass466.11
IUPAC Name2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(C(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22O7S/c1-31-22-12-11-17(13-23(22)32-33(29,30)20-9-3-2-4-10-20)21(26)16-25(24(27)28)14-18-7-5-6-8-19(18)15-25/h2-13H,14-16H2,1H3,(H,27,28)
InChIKeyVHXTUCGRTLDXPO-UHFFFAOYSA-N
XLogP3.91
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030
2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318496
2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318437
1-[2-(3-hydroxy-4-methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 118579996
2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318470
(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
CID 30327715
2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318374
2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318454
2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004384
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 166335751

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 58318358) is 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(C(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is VHXTUCGRTLDXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O7S/c1-31-22-12-11-17(13-23(22)32-33(29,30)20-9-3-2-4-10-20)21(26)16-25(24(27)28)14-18-7-5-6-8-19(18)15-25/h2-13H,14-16H2,1H3,(H,27,28).
What are the key properties of 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 466.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 58318358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).