1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid

C15H20O4S — CID 106734122

IUPAC1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CCC1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C15H20O4S/c1-11(2)20(18,19)10-9-15(14(16)17)8-7-12-5-3-4-6-13(12)15/h3-6,11H,7-10H2,1-2H3,(H,16,17)
InChIKeyZVDWCAQQGSIUGO-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.17
Rot. Bonds5

About 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid

1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid (PubChem CID 106734122) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid
PubChem CID106734122
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CCC1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C15H20O4S/c1-11(2)20(18,19)10-9-15(14(16)17)8-7-12-5-3-4-6-13(12)15/h3-6,11H,7-10H2,1-2H3,(H,16,17)
InChIKeyZVDWCAQQGSIUGO-UHFFFAOYSA-N
XLogP2.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzo(c,e)thiepin-5,7-dicarboxylic acid, 5,7-dihydro-, 6,6-dioxide
CID 3066353
1-methyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 59860531
3-Methanesulfonyl-2-phenylpropanoic acid
CID 64560570
2-[6-fluoro-2-[2-(1-methylsulfonylcyclohexa-2,4-dien-1-yl)ethenyl]-3H-inden-1-yl]acetic acid
CID 57020470
alpha-Fluoro-alpha-dodecylsulfonylphenylacetic acid
CID 58663246
2-[1-fluoro-2-methyl-3-[methylsulfinyl(phenyl)methylidene]-2H-inden-1-yl]acetic acid
CID 69776677
2-[5,6-Difluoro-2-methyl-3-[(1-methylsulfonylcyclohexa-2,4-dien-1-yl)methylidene]inden-1-yl]propanoic acid
CID 140438216
(2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid
CID 141071560
(2R)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid
CID 141071566
2-[2-(Trifluoromethylsulfonylmethyl)phenyl]propanoic acid
CID 141611609
2-[4-[3-(1,1-Dioxo-3-phenylthiolan-3-yl)propyl]phenyl]acetic acid
CID 44209575
4-Ethylsulfonyl-2-(4-fluorophenyl)butanoic acid
CID 79434266

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid (CID 106734122) is 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid is CC(C)S(=O)(=O)CCC1(C(=O)O)CCc2ccccc21.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is ZVDWCAQQGSIUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-11(2)20(18,19)10-9-15(14(16)17)8-7-12-5-3-4-6-13(12)15/h3-6,11H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid?
1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 106734122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).