2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate

C17H18O3S — CID 13058050

IUPAC2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3ccccc32)cc1
InChIInChI=1S/C17H18O3S/c1-13-6-10-16(11-7-13)21(18,19)20-12-15-9-8-14-4-2-3-5-17(14)15/h2-7,10-11,15H,8-9,12H2,1H3
InChIKeyIEOLMHDOHHQOHL-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.43
Rot. Bonds4

About 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate

2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate (PubChem CID 13058050) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate
PubChem CID13058050
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3ccccc32)cc1
InChIInChI=1S/C17H18O3S/c1-13-6-10-16(11-7-13)21(18,19)20-12-15-9-8-14-4-2-3-5-17(14)15/h2-7,10-11,15H,8-9,12H2,1H3
InChIKeyIEOLMHDOHHQOHL-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl] 4-methylbenzenesulfonate
CID 70702115
[(4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl] 4-methylbenzenesulfonate
CID 102263901
Phenethyl tosylate
CID 20522
Cholesteryl tosylate
CID 10907651
1,2,3,4-Tetrahydro-1-naphthalenylmethyl 4-methylbenzenesulfonate
CID 18411842
Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
2-(4-Methylphenyl)ethyl 4-methylbenzenesulfonate
CID 285386
Bicyclo[2.2.1]hept-5-ene-2,3-diylbis(methylene) bis(4-methylbenzenesulfonate)
CID 420983
1-Phenylpropan-2-yl 4-methylbenzene-1-sulfonate
CID 12568542
Cholest-5-en-3-yl 4-methylbenzenesulfonate
CID 280698
7-Methyl-3-methyleneoctyl 4-methylbenzenesulfonate
CID 57261385
[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 146169866

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate (CID 13058050) is 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCc3ccccc32)cc1.
What is the InChIKey of 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is IEOLMHDOHHQOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-6-10-16(11-7-13)21(18,19)20-12-15-9-8-14-4-2-3-5-17(14)15/h2-7,10-11,15H,8-9,12H2,1H3.
What are the key properties of 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate?
2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 302.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-1-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13058050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).