lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide

C24H29ClF8LiN2O6S2- — CID 159898305

IUPAClithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide
SMILESCCCC/C(Cl)=C\S(F)(F)(F)(F)c1ccc([N+](=O)[O-])cc1.CCCCC#CS(F)(F)(F)(F)c1ccc([N+](=O)[O-])cc1.[Li+].[OH-].[OH-]
InChIInChI=1S/C12H14ClF4NO2S.C12H13F4NO2S.Li.2H2O/c1-2-3-4-10(13)9-21(14,15,16,17)12-7-5-11(6-8-12)18(19)20;1-2-3-4-5-10-20(13,14,15,16)12-8-6-11(7-9-12)17(18)19;;;/h5-9H,2-4H2,1H3;6-9H,2-4H2,1H3;;2*1H2/q;;+1;;/p-2/b10-9+;;;;
InChIKeyZECHSCVMQMAKPF-GWIKJDHCSA-L
MW700.02 g/mol
LogP8.81
Rot. Bonds10

About lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide

lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide (PubChem CID 159898305) has the molecular formula C24H29ClF8LiN2O6S2- and a molecular weight of 700.02 g/mol. Its IUPAC name is lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide.

Molecular Properties

Compound Namelithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide
PubChem CID159898305
Molecular FormulaC24H29ClF8LiN2O6S2-
Molecular Weight700.02 g/mol
Exact Mass699.12
IUPAC Namelithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide
SMILESCCCC/C(Cl)=C\S(F)(F)(F)(F)c1ccc([N+](=O)[O-])cc1.CCCCC#CS(F)(F)(F)(F)c1ccc([N+](=O)[O-])cc1.[Li+].[OH-].[OH-]
InChIInChI=1S/C12H14ClF4NO2S.C12H13F4NO2S.Li.2H2O/c1-2-3-4-10(13)9-21(14,15,16,17)12-7-5-11(6-8-12)18(19)20;1-2-3-4-5-10-20(13,14,15,16)12-8-6-11(7-9-12)17(18)19;;;/h5-9H,2-4H2,1H3;6-9H,2-4H2,1H3;;2*1H2/q;;+1;;/p-2/b10-9+;;;;
InChIKeyZECHSCVMQMAKPF-GWIKJDHCSA-L
XLogP8.81
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.02
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 162405454
1-[(E)-2-chlorooct-1-enyl]sulfanyl-4-nitrobenzene
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[(E)-1-chloro-2-ethoxyethenyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane
CID 90100348
N-hept-2-ynyl-1-(4-nitrophenyl)methanimine
CID 18915555
N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 110294427
2-hex-1-ynyl-4-nitroaniline
CID 86100678
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
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ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
2-hydroxyimino-1-(4-nitrophenyl)hexan-1-one
CID 174584946
ethane;1-nitro-4-propylbenzene
CID 123575523
1-chloropentane;4-nitrophenol
CID 175271620

Frequently Asked Questions

What is the IUPAC name of lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide?
The IUPAC name of lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide (CID 159898305) is lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide.
What is the SMILES notation for lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide?
The canonical SMILES for lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide is CCCC/C(Cl)=C\S(F)(F)(F)(F)c1ccc([N+](=O)[O-])cc1.CCCCC#CS(F)(F)(F)(F)c1ccc([N+](=O)[O-])cc1.[Li+].[OH-].[OH-].
What is the InChIKey of lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide?
The InChIKey is ZECHSCVMQMAKPF-GWIKJDHCSA-L. The full InChI is InChI=1S/C12H14ClF4NO2S.C12H13F4NO2S.Li.2H2O/c1-2-3-4-10(13)9-21(14,15,16,17)12-7-5-11(6-8-12)18(19)20;1-2-3-4-5-10-20(13,14,15,16)12-8-6-11(7-9-12)17(18)19;;;/h5-9H,2-4H2,1H3;6-9H,2-4H2,1H3;;2*1H2/q;;+1;;/p-2/b10-9+;;;;.
What are the key properties of lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide?
lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide has a molecular weight of 700.02 g/mol, XLogP of 8.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[(E)-2-chlorohex-1-enyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane;tetrafluoro-hex-1-ynyl-(4-nitrophenyl)-λ6-sulfane;dihydroxide is sourced from PubChem (CID 159898305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).