methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate

C16H9F9O5S — CID 18353806

IUPACmethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C16H9F9O5S/c1-29-12(26)11-9-5-3-2-4-8(9)6-7-10(11)30-31(27,28)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-7H,1H3
InChIKeyXBMIUKAADHGZEG-UHFFFAOYSA-N
MW484.29 g/mol
LogP4.76
Rot. Bonds6

About methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate

methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate (PubChem CID 18353806) has the molecular formula C16H9F9O5S and a molecular weight of 484.29 g/mol. Its IUPAC name is methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate
PubChem CID18353806
Molecular FormulaC16H9F9O5S
Molecular Weight484.29 g/mol
Exact Mass484.00
IUPAC Namemethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C16H9F9O5S/c1-29-12(26)11-9-5-3-2-4-8(9)6-7-10(11)30-31(27,28)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-7H,1H3
InChIKeyXBMIUKAADHGZEG-UHFFFAOYSA-N
XLogP4.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate?
The IUPAC name of methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate (CID 18353806) is methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate?
The canonical SMILES for methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate?
The InChIKey is XBMIUKAADHGZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F9O5S/c1-29-12(26)11-9-5-3-2-4-8(9)6-7-10(11)30-31(27,28)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-7H,1H3.
What are the key properties of methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate?
methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate has a molecular weight of 484.29 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 18353806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).