[(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate

C13H18O6S2 — CID 124636781

IUPAC[(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CCc2cc(OS(C)(=O)=O)ccc2C1
InChIInChI=1S/C13H18O6S2/c1-20(14,15)18-9-10-3-4-12-8-13(19-21(2,16)17)6-5-11(12)7-10/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m0/s1
InChIKeyDXQQUOXEFJFECU-JTQLQIEISA-N
MW334.42 g/mol
LogP1.11
Rot. Bonds5

About [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate

[(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate (PubChem CID 124636781) has the molecular formula C13H18O6S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate
PubChem CID124636781
Molecular FormulaC13H18O6S2
Molecular Weight334.42 g/mol
Exact Mass334.05
IUPAC Name[(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CCc2cc(OS(C)(=O)=O)ccc2C1
InChIInChI=1S/C13H18O6S2/c1-20(14,15)18-9-10-3-4-12-8-13(19-21(2,16)17)6-5-11(12)7-10/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m0/s1
InChIKeyDXQQUOXEFJFECU-JTQLQIEISA-N
XLogP1.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate (CID 124636781) is [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CCc2cc(OS(C)(=O)=O)ccc2C1.
What is the InChIKey of [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate?
The InChIKey is DXQQUOXEFJFECU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18O6S2/c1-20(14,15)18-9-10-3-4-12-8-13(19-21(2,16)17)6-5-11(12)7-10/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate?
[(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate has a molecular weight of 334.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate is sourced from PubChem (CID 124636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).