tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H13F9NiO3S — CID 158378448

IUPACtert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)c1cc[c-]cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ni+2]
InChIInChI=1S/C10H13.C4HF9O3S.Ni/c1-10(2,3)9-7-5-4-6-8-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h5-8H,1-3H3;(H,14,15,16);/q-1;;+2/p-1
InChIKeyDXRRPLBNJGVUPZ-UHFFFAOYSA-M
MW491.00 g/mol
LogP4.74
Rot. Bonds3

About tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 158378448) has the molecular formula C14H13F9NiO3S and a molecular weight of 491.00 g/mol. Its IUPAC name is tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nametert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID158378448
Molecular FormulaC14H13F9NiO3S
Molecular Weight491.00 g/mol
Exact Mass489.98
IUPAC Nametert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)c1cc[c-]cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ni+2]
InChIInChI=1S/C10H13.C4HF9O3S.Ni/c1-10(2,3)9-7-5-4-6-8-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h5-8H,1-3H3;(H,14,15,16);/q-1;;+2/p-1
InChIKeyDXRRPLBNJGVUPZ-UHFFFAOYSA-M
XLogP4.74
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-Bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 118073737
5-Methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 123654950
Sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate
CID 141210227
Sodium;tert-butylbenzene;trifluoromethanesulfonic acid
CID 159497628
4-Methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 175983749
4-(4,4-Difluorobut-3-enyl)-4-methylcyclohexa-1,5-diene-1-sulfonate
CID 152367967
2-Methyl-4,4-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide
CID 157965934
4-Methyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonamide
CID 160064985
3-Methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 162587126
1-Fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 174418404

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 158378448) is tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(C)c1cc[c-]cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ni+2].
What is the InChIKey of tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is DXRRPLBNJGVUPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13.C4HF9O3S.Ni/c1-10(2,3)9-7-5-4-6-8-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h5-8H,1-3H3;(H,14,15,16);/q-1;;+2/p-1.
What are the key properties of tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 491.00 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 158378448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).