6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

C11H12O4S — CID 70832765

IUPAC6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2
InChIInChI=1S/C11H12O4S/c1-16(14,15)8-4-2-7-3-5-9(11(12)13)10(7)6-8/h2,4,6,9H,3,5H2,1H3,(H,12,13)
InChIKeyGVCNLOQWEMHUHS-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.20
Rot. Bonds2

About 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 70832765) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID70832765
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2
InChIInChI=1S/C11H12O4S/c1-16(14,15)8-4-2-7-3-5-9(11(12)13)10(7)6-8/h2,4,6,9H,3,5H2,1H3,(H,12,13)
InChIKeyGVCNLOQWEMHUHS-UHFFFAOYSA-N
XLogP1.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71463972
7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 175738988
2,3-dihydro-1H-indene-1,6-dicarboxylic acid;N,N-dimethylmethanamine
CID 174646210
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045750
6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045752
5,6-dichloro-2,3-dihydro-1H-indene-1-carboxylic acid
CID 22902102
6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67046030
6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045789
5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 91928411
2-(2,3-dihydro-1H-indene-1-carbonylamino)-2-(4-methylsulfonylphenyl)propanoic acid
CID 166236229

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (CID 70832765) is 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is CS(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2.
What is the InChIKey of 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is GVCNLOQWEMHUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-16(14,15)8-4-2-7-3-5-9(11(12)13)10(7)6-8/h2,4,6,9H,3,5H2,1H3,(H,12,13).
What are the key properties of 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 70832765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).