benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

C16H16F13NO3S — CID 139914348

IUPACbenzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESC[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H16N.C6HF13O3S/c1-11(2,3)9-10-7-5-4-6-8-10;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h4-8H,9H2,1-3H3;(H,20,21,22)/q+1;/p-1
InChIKeyKRDSKLZPHCVEJS-UHFFFAOYSA-M
MW549.35 g/mol
LogP5.12
Rot. Bonds7

About benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 139914348) has the molecular formula C16H16F13NO3S and a molecular weight of 549.35 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID139914348
Molecular FormulaC16H16F13NO3S
Molecular Weight549.35 g/mol
Exact Mass549.06
IUPAC Namebenzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESC[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H16N.C6HF13O3S/c1-11(2,3)9-10-7-5-4-6-8-10;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h4-8H,9H2,1-3H3;(H,20,21,22)/q+1;/p-1
InChIKeyKRDSKLZPHCVEJS-UHFFFAOYSA-M
XLogP5.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 21418855
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 86588803
diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22339024
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);lead(2+)
CID 88695322
tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);iron(3+)
CID 173403862

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 139914348) is benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is C[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is KRDSKLZPHCVEJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C6HF13O3S/c1-11(2,3)9-10-7-5-4-6-8-10;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h4-8H,9H2,1-3H3;(H,20,21,22)/q+1;/p-1.
What are the key properties of benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 549.35 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 139914348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).