oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium

C15H17O3S2+ — CID 174268966

IUPACoxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium
SMILESCCCCCS(=O)(=O)c1ccc2c([S+]=O)cccc2c1
InChIInChI=1S/C15H17O3S2/c1-2-3-4-10-20(17,18)13-8-9-14-12(11-13)6-5-7-15(14)19-16/h5-9,11H,2-4,10H2,1H3/q+1
InChIKeyYQHFGSORUJBFNI-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.59
Rot. Bonds6

About oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium

oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium (PubChem CID 174268966) has the molecular formula C15H17O3S2+ and a molecular weight of 309.43 g/mol. Its IUPAC name is oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium.

Molecular Properties

Compound Nameoxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium
PubChem CID174268966
Molecular FormulaC15H17O3S2+
Molecular Weight309.43 g/mol
Exact Mass309.06
IUPAC Nameoxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium
SMILESCCCCCS(=O)(=O)c1ccc2c([S+]=O)cccc2c1
InChIInChI=1S/C15H17O3S2/c1-2-3-4-10-20(17,18)13-8-9-14-12(11-13)6-5-7-15(14)19-16/h5-9,11H,2-4,10H2,1H3/q+1
InChIKeyYQHFGSORUJBFNI-UHFFFAOYSA-N
XLogP3.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium?
The IUPAC name of oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium (CID 174268966) is oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium.
What is the SMILES notation for oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium?
The canonical SMILES for oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium is CCCCCS(=O)(=O)c1ccc2c([S+]=O)cccc2c1.
What is the InChIKey of oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium?
The InChIKey is YQHFGSORUJBFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O3S2/c1-2-3-4-10-20(17,18)13-8-9-14-12(11-13)6-5-7-15(14)19-16/h5-9,11H,2-4,10H2,1H3/q+1.
What are the key properties of oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium?
oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium has a molecular weight of 309.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-(6-pentylsulfonylnaphthalen-1-yl)sulfanium is sourced from PubChem (CID 174268966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).