7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid

C11H12O4S — CID 22003063

IUPAC7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)cc2c1CCC2
InChIInChI=1S/C11H12O4S/c1-7(12)11-6-9(16(13,14)15)5-8-3-2-4-10(8)11/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyOOTMKWSBVSWECC-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.62
Rot. Bonds2

About 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid

7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid (PubChem CID 22003063) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid.

Molecular Properties

Compound Name7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid
PubChem CID22003063
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)cc2c1CCC2
InChIInChI=1S/C11H12O4S/c1-7(12)11-6-9(16(13,14)15)5-8-3-2-4-10(8)11/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyOOTMKWSBVSWECC-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
CID 58928828
11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane
CID 162138219
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 84689437
1-(3-methylsulfonyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)ethanone
CID 82388287
1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone
CID 84700903
2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 131861922
1,2,3,6,7,8,9,10-octahydrocyclohepta[e]indene-4-carboxylic acid
CID 71370155
(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate
CID 26949364
2-amino-3-sulfanyl-5-sulfobenzoic acid
CID 139919559
3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
1-(5-methyl-2,3-dihydro-1H-inden-4-yl)ethanone
CID 13406383
1-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 83988269

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid?
The IUPAC name of 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid (CID 22003063) is 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid.
What is the SMILES notation for 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid?
The canonical SMILES for 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid is CC(=O)c1cc(S(=O)(=O)O)cc2c1CCC2.
What is the InChIKey of 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid?
The InChIKey is OOTMKWSBVSWECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-7(12)11-6-9(16(13,14)15)5-8-3-2-4-10(8)11/h5-6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid?
7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid has a molecular weight of 240.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid is sourced from PubChem (CID 22003063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).