(3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate

C16H16O3S — CID 20675574

IUPAC(3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CC(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H16O3S/c1-20(17,18)19-16-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-10,15-16H,11H2,1H3
InChIKeyCWCUXVHTZISQOZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.24
Rot. Bonds3

About (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate

(3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate (PubChem CID 20675574) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate.

Molecular Properties

Compound Name(3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate
PubChem CID20675574
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CC(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H16O3S/c1-20(17,18)19-16-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-10,15-16H,11H2,1H3
InChIKeyCWCUXVHTZISQOZ-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The IUPAC name of (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate (CID 20675574) is (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate.
What is the SMILES notation for (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The canonical SMILES for (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate is CS(=O)(=O)OC1CC(c2ccccc2)c2ccccc21.
What is the InChIKey of (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The InChIKey is CWCUXVHTZISQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-20(17,18)19-16-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-10,15-16H,11H2,1H3.
What are the key properties of (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
(3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate has a molecular weight of 288.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate is sourced from PubChem (CID 20675574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).