2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid

C16H22O4S — CID 106734117

IUPAC2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C16H22O4S/c1-15(2,3)21(19,20)9-8-16(14(17)18)10-12-6-4-5-7-13(12)11-16/h4-7H,8-11H2,1-3H3,(H,17,18)
InChIKeyLNWJNEOJENCHSV-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.46
Rot. Bonds4

About 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid

2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid (PubChem CID 106734117) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid
PubChem CID106734117
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C16H22O4S/c1-15(2,3)21(19,20)9-8-16(14(17)18)10-12-6-4-5-7-13(12)11-16/h4-7H,8-11H2,1-3H3,(H,17,18)
InChIKeyLNWJNEOJENCHSV-UHFFFAOYSA-N
XLogP2.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid (CID 106734117) is 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid is CC(C)(C)S(=O)(=O)CCC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is LNWJNEOJENCHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-15(2,3)21(19,20)9-8-16(14(17)18)10-12-6-4-5-7-13(12)11-16/h4-7H,8-11H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid?
2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 310.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 106734117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).