1-[bis(trifluoromethylsulfonyl)methyl]naphthalene

C13H8F6O4S2 — CID 15019918

IUPAC1-[bis(trifluoromethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(C(c1cccc2ccccc12)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F6O4S2/c14-12(15,16)24(20,21)11(25(22,23)13(17,18)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
InChIKeyBZQAOASUJNTSGD-UHFFFAOYSA-N
MW406.33 g/mol
LogP3.71
Rot. Bonds3

About 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene

1-[bis(trifluoromethylsulfonyl)methyl]naphthalene (PubChem CID 15019918) has the molecular formula C13H8F6O4S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methyl]naphthalene
PubChem CID15019918
Molecular FormulaC13H8F6O4S2
Molecular Weight406.33 g/mol
Exact Mass405.98
IUPAC Name1-[bis(trifluoromethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(C(c1cccc2ccccc12)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F6O4S2/c14-12(15,16)24(20,21)11(25(22,23)13(17,18)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
InChIKeyBZQAOASUJNTSGD-UHFFFAOYSA-N
XLogP3.71
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis[3-trifluoro methylbenzyl]sulfone
CID 594361
2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 91167010
(E)-2-naphthalen-1-ylethenesulfonyl fluoride
CID 132502427
9-(Ethenylsulfonylmethyl)anthracene
CID 168290216
Difluoro(naphthalen-2-yl)methanesulfonate
CID 10706701
1-[Difluoro(methylsulfanyl)methyl]naphthalene
CID 14982601
3-(1-Naphthyl)-1-propanesulfonic acid
CID 407193
Naphthalen-1-ylmethanesulfonyl chloride
CID 16774633
2-(1-Naphthyl)ethanesulfonyl Chloride
CID 21901305
1-[[(E)-3-phenylprop-2-enyl]sulfonylmethyl]naphthalene
CID 44274607
Sodium difluoro(naphthalen-2-yl)methanesulfonate
CID 44340098
2-(Ethenylsulfonylmethyl)naphthalene
CID 168274662

Frequently Asked Questions

What is the IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene (CID 15019918) is 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene is O=S(=O)(C(c1cccc2ccccc12)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene?
The InChIKey is BZQAOASUJNTSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6O4S2/c14-12(15,16)24(20,21)11(25(22,23)13(17,18)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene?
1-[bis(trifluoromethylsulfonyl)methyl]naphthalene has a molecular weight of 406.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methyl]naphthalene is sourced from PubChem (CID 15019918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).