(9-methylsulfonyloxyfluoren-9-yl) methanesulfonate

C15H14O6S2 — CID 22572228

IUPAC(9-methylsulfonyloxyfluoren-9-yl) methanesulfonate
SMILESCS(=O)(=O)OC1(OS(C)(=O)=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C15H14O6S2/c1-22(16,17)20-15(21-23(2,18)19)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10H,1-2H3
InChIKeyORYYTTCDLLSSIW-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.82
Rot. Bonds4

About (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate

(9-methylsulfonyloxyfluoren-9-yl) methanesulfonate (PubChem CID 22572228) has the molecular formula C15H14O6S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate.

Molecular Properties

Compound Name(9-methylsulfonyloxyfluoren-9-yl) methanesulfonate
PubChem CID22572228
Molecular FormulaC15H14O6S2
Molecular Weight354.41 g/mol
Exact Mass354.02
IUPAC Name(9-methylsulfonyloxyfluoren-9-yl) methanesulfonate
SMILESCS(=O)(=O)OC1(OS(C)(=O)=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C15H14O6S2/c1-22(16,17)20-15(21-23(2,18)19)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10H,1-2H3
InChIKeyORYYTTCDLLSSIW-UHFFFAOYSA-N
XLogP1.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate?
The IUPAC name of (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate (CID 22572228) is (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate.
What is the SMILES notation for (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate?
The canonical SMILES for (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate is CS(=O)(=O)OC1(OS(C)(=O)=O)c2ccccc2-c2ccccc21.
What is the InChIKey of (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate?
The InChIKey is ORYYTTCDLLSSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6S2/c1-22(16,17)20-15(21-23(2,18)19)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10H,1-2H3.
What are the key properties of (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate?
(9-methylsulfonyloxyfluoren-9-yl) methanesulfonate has a molecular weight of 354.41 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methylsulfonyloxyfluoren-9-yl) methanesulfonate is sourced from PubChem (CID 22572228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).