2,3-dihydro-1H-inden-1-yl methanesulfonate

C10H12O3S — CID 87178609

IUPAC2,3-dihydro-1H-inden-1-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCc2ccccc21
InChIInChI=1S/C10H12O3S/c1-14(11,12)13-10-7-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3
InChIKeyMDOKIDVFQRBXEX-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.65
Rot. Bonds2

About 2,3-dihydro-1H-inden-1-yl methanesulfonate

2,3-dihydro-1H-inden-1-yl methanesulfonate (PubChem CID 87178609) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-1-yl methanesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-1-yl methanesulfonate
PubChem CID87178609
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2,3-dihydro-1H-inden-1-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCc2ccccc21
InChIInChI=1S/C10H12O3S/c1-14(11,12)13-10-7-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3
InChIKeyMDOKIDVFQRBXEX-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.65
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

1-Indanol
CID 22819
(1S)-2,3-dihydro-1H-inden-1-ol
CID 6971242
Methoxyindane
CID 70506
(1R)-2,3-dihydro-1H-inden-1-ol
CID 6971243
2,3-Dihydro-1h-inden-2-yl methanesulfonate
CID 255221
Benzyl mesylate
CID 148757
O-(2,3-dihydro-1H-inden-1-yl)hydroxylamine;hydrochloride
CID 127039550
Benzenemethanol, 2-fluoro-alpha-methyl-, 1-methanesulfonate
CID 11183555
inden-O-triflate
CID 129845530
3-Methylene-indanol
CID 11147802
rac-(1R,2S)-1-methoxy-2,3-dihydro-1H-indene-2-sulfonyl chloride
CID 121553160
2,3-dihydro-1H-inden-2-yl trifluoromethanesulfinate
CID 176438316

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-1-yl methanesulfonate?
The IUPAC name of 2,3-dihydro-1H-inden-1-yl methanesulfonate (CID 87178609) is 2,3-dihydro-1H-inden-1-yl methanesulfonate.
What is the SMILES notation for 2,3-dihydro-1H-inden-1-yl methanesulfonate?
The canonical SMILES for 2,3-dihydro-1H-inden-1-yl methanesulfonate is CS(=O)(=O)OC1CCc2ccccc21.
What is the InChIKey of 2,3-dihydro-1H-inden-1-yl methanesulfonate?
The InChIKey is MDOKIDVFQRBXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-14(11,12)13-10-7-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3.
What are the key properties of 2,3-dihydro-1H-inden-1-yl methanesulfonate?
2,3-dihydro-1H-inden-1-yl methanesulfonate has a molecular weight of 212.27 g/mol, XLogP of 1.65, 2 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-yl methanesulfonate is sourced from PubChem (CID 87178609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).