2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene

C15H11F6O4S2- — CID 59584262

IUPAC2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(CC(F)(F)F)[C-](c1ccc2ccccc2c1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C15H11F6O4S2/c16-14(17,18)8-26(22,23)13(27(24,25)9-15(19,20)21)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8-9H2/q-1
InChIKeyXAFLNDQJGAMBBC-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.63
Rot. Bonds5

About 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene

2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene (PubChem CID 59584262) has the molecular formula C15H11F6O4S2- and a molecular weight of 433.37 g/mol. Its IUPAC name is 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene.

Molecular Properties

Compound Name2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene
PubChem CID59584262
Molecular FormulaC15H11F6O4S2-
Molecular Weight433.37 g/mol
Exact Mass433.00
IUPAC Name2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(CC(F)(F)F)[C-](c1ccc2ccccc2c1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C15H11F6O4S2/c16-14(17,18)8-26(22,23)13(27(24,25)9-15(19,20)21)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8-9H2/q-1
InChIKeyXAFLNDQJGAMBBC-UHFFFAOYSA-N
XLogP3.63
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(E)-2-naphthalen-2-ylethenesulfonyl fluoride
CID 132502426
2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 91167010
1,3-Dihydronaphtho[2,3-c]thiophene 2,2-dioxide
CID 1236726
9-(Ethenylsulfonylmethyl)anthracene
CID 168290216
Difluoro(naphthalen-2-yl)methanesulfonate
CID 10706701
Menaphthyl Sulfonate
CID 11419880
Sodium naphthalen-2-ylmethane sulfonate
CID 23661872
Naphthalen-2-ylmethanesulfonyl chloride
CID 11817322
Sodium difluoro(naphthalen-2-yl)methanesulfonate
CID 44340098
(1E,3E)-4-naphthalen-2-ylbuta-1,3-diene-1-sulfonyl fluoride
CID 155543038
2-(Ethenylsulfonylmethyl)naphthalene
CID 168274662
2,3,5,6-Tetrafluoro-4-[bis(trifluoromethylsulfonyl)methyl]biphenyl
CID 5231686

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene?
The IUPAC name of 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene (CID 59584262) is 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene.
What is the SMILES notation for 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene?
The canonical SMILES for 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene is O=S(=O)(CC(F)(F)F)[C-](c1ccc2ccccc2c1)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene?
The InChIKey is XAFLNDQJGAMBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6O4S2/c16-14(17,18)8-26(22,23)13(27(24,25)9-15(19,20)21)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8-9H2/q-1.
What are the key properties of 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene?
2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene has a molecular weight of 433.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,2,2-trifluoroethylsulfonyl)methyl]naphthalene is sourced from PubChem (CID 59584262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).