(2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate

C16H20O6S2 — CID 15280577

IUPAC(2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate
SMILESCS(=O)(=O)OCC(CCc1cccc2ccccc12)OS(C)(=O)=O
InChIInChI=1S/C16H20O6S2/c1-23(17,18)21-12-15(22-24(2,19)20)11-10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,15H,10-12H2,1-2H3
InChIKeyZAFBDTKOAHJBMW-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.09
Rot. Bonds8

About (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate

(2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate (PubChem CID 15280577) has the molecular formula C16H20O6S2 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate.

Molecular Properties

Compound Name(2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate
PubChem CID15280577
Molecular FormulaC16H20O6S2
Molecular Weight372.46 g/mol
Exact Mass372.07
IUPAC Name(2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate
SMILESCS(=O)(=O)OCC(CCc1cccc2ccccc12)OS(C)(=O)=O
InChIInChI=1S/C16H20O6S2/c1-23(17,18)21-12-15(22-24(2,19)20)11-10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,15H,10-12H2,1-2H3
InChIKeyZAFBDTKOAHJBMW-UHFFFAOYSA-N
XLogP2.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.09
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 (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate?
The IUPAC name of (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate (CID 15280577) is (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate.
What is the SMILES notation for (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate?
The canonical SMILES for (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate is CS(=O)(=O)OCC(CCc1cccc2ccccc12)OS(C)(=O)=O.
What is the InChIKey of (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate?
The InChIKey is ZAFBDTKOAHJBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S2/c1-23(17,18)21-12-15(22-24(2,19)20)11-10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,15H,10-12H2,1-2H3.
What are the key properties of (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate?
(2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate has a molecular weight of 372.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate is sourced from PubChem (CID 15280577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).