pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one

C60H97F2NO5S2 — CID 159211985

IUPACpentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)=O.CCNS(C)(=O)=O.CF.CF.CS(C)(=O)=O
InChIInChI=1S/5C10H14.C3H9NO2S.C3H6O.C2H6O2S.2CH3F/c5*1-10(2,3)9-7-5-4-6-8-9;1-3-4-7(2,5)6;1-3(2)4;1-5(2,3)4;2*1-2/h5*4-8H,1-3H3;4H,3H2,1-2H3;1-2H3;1-2H3;2*1H3
InChIKeyKQPIGIJBCUPZPA-UHFFFAOYSA-N
MW1014.57 g/mol
LogP15.90
Rot. Bonds2

About pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one

pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one (PubChem CID 159211985) has the molecular formula C60H97F2NO5S2 and a molecular weight of 1014.57 g/mol. Its IUPAC name is pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one.

Molecular Properties

Compound Namepentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one
PubChem CID159211985
Molecular FormulaC60H97F2NO5S2
Molecular Weight1014.57 g/mol
Exact Mass1013.68
IUPAC Namepentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)=O.CCNS(C)(=O)=O.CF.CF.CS(C)(=O)=O
InChIInChI=1S/5C10H14.C3H9NO2S.C3H6O.C2H6O2S.2CH3F/c5*1-10(2,3)9-7-5-4-6-8-9;1-3-4-7(2,5)6;1-3(2)4;1-5(2,3)4;2*1-2/h5*4-8H,1-3H3;4H,3H2,1-2H3;1-2H3;1-2H3;2*1H3
InChIKeyKQPIGIJBCUPZPA-UHFFFAOYSA-N
XLogP15.90
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.57
LogP ≤ 515.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-hydroxy-2-phenylpropyl]methanesulfonamide
CID 95368033
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
2-amino-N-[2-(methanesulfonamido)ethyl]-2-phenylpropanamide
CID 55078632
1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane
CID 157161752
N-(1-amino-1-phenylethyl)methanesulfonamide
CID 174630442
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
2-(ethylsulfamoyl)benzoic acid
CID 18725198
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
N-(2-hydroxy-2-phenylbutyl)-2-methylpropane-2-sulfonamide
CID 102043543
N-(2-anilinoethyl)methanesulfonamide;hydrate
CID 139980543

Frequently Asked Questions

What is the IUPAC name of pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one?
The IUPAC name of pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one (CID 159211985) is pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one.
What is the SMILES notation for pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one?
The canonical SMILES for pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one is CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)=O.CCNS(C)(=O)=O.CF.CF.CS(C)(=O)=O.
What is the InChIKey of pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one?
The InChIKey is KQPIGIJBCUPZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/5C10H14.C3H9NO2S.C3H6O.C2H6O2S.2CH3F/c5*1-10(2,3)9-7-5-4-6-8-9;1-3-4-7(2,5)6;1-3(2)4;1-5(2,3)4;2*1-2/h5*4-8H,1-3H3;4H,3H2,1-2H3;1-2H3;1-2H3;2*1H3.
What are the key properties of pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one?
pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one has a molecular weight of 1014.57 g/mol, XLogP of 15.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(tert-butylbenzene);N-ethylmethanesulfonamide;fluoromethane;methylsulfonylmethane;propan-2-one is sourced from PubChem (CID 159211985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).