lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate

C21H19F2LiO8S2 — CID 159565022

IUPAClithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate
SMILESCOc1ccc2cc(C)sc2c1F.COc1ccc2ccsc2c1F.O.O=C=O.O=C=O.[Li+].[OH-]
InChIInChI=1S/C10H9FOS.C9H7FOS.2CO2.Li.2H2O/c1-6-5-7-3-4-8(12-2)9(11)10(7)13-6;1-11-7-3-2-6-4-5-12-9(6)8(7)10;2*2-1-3;;;/h3-5H,1-2H3;2-5H,1H3;;;;2*1H2/q;;;;+1;;/p-1
InChIKeyPONHROBHHQWPKZ-UHFFFAOYSA-M
MW508.45 g/mol
LogP1.24
Rot. Bonds2

About lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate

lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate (PubChem CID 159565022) has the molecular formula C21H19F2LiO8S2 and a molecular weight of 508.45 g/mol. Its IUPAC name is lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate
PubChem CID159565022
Molecular FormulaC21H19F2LiO8S2
Molecular Weight508.45 g/mol
Exact Mass508.06
IUPAC Namelithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate
SMILESCOc1ccc2cc(C)sc2c1F.COc1ccc2ccsc2c1F.O.O=C=O.O=C=O.[Li+].[OH-]
InChIInChI=1S/C10H9FOS.C9H7FOS.2CO2.Li.2H2O/c1-6-5-7-3-4-8(12-2)9(11)10(7)13-6;1-11-7-3-2-6-4-5-12-9(6)8(7)10;2*2-1-3;;;/h3-5H,1-2H3;2-5H,1H3;;;;2*1H2/q;;;;+1;;/p-1
InChIKeyPONHROBHHQWPKZ-UHFFFAOYSA-M
XLogP1.24
TPSA148.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate with MolForge

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Related Compounds

7-fluoro-6-methoxy-1-benzothiophene
CID 83915045
lithium;bis(carbon dioxide);6-fluoro-2,7-dimethyl-1-benzothiophene;6-fluoro-7-methyl-1-benzothiophene;hydroxide;hydrate
CID 159957206
lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate
CID 158452267
7-methyl-8,20-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58410706
5-fluoro-7-methoxy-1-benzothiophene
CID 22171159
6,7-dimethoxy-1-benzothiophene
CID 23321121
4,7-dimethoxy-2-methyl-1-benzothiophene
CID 22890914
carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate
CID 159208451
6,7-difluoro-1-benzothiophene-5-carbonitrile
CID 131219396
4-fluoro-5-methoxy-7-methyl-1-benzothiophene
CID 130925600
6-iodo-5-methoxy-7-methylsulfanyl-1-benzothiophene
CID 131219142
4,6-difluoro-3,7-dimethoxydibenzothiophene;ethane
CID 159323591

Frequently Asked Questions

What is the IUPAC name of lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate?
The IUPAC name of lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate (CID 159565022) is lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate.
What is the SMILES notation for lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate?
The canonical SMILES for lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate is COc1ccc2cc(C)sc2c1F.COc1ccc2ccsc2c1F.O.O=C=O.O=C=O.[Li+].[OH-].
What is the InChIKey of lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate?
The InChIKey is PONHROBHHQWPKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9FOS.C9H7FOS.2CO2.Li.2H2O/c1-6-5-7-3-4-8(12-2)9(11)10(7)13-6;1-11-7-3-2-6-4-5-12-9(6)8(7)10;2*2-1-3;;;/h3-5H,1-2H3;2-5H,1H3;;;;2*1H2/q;;;;+1;;/p-1.
What are the key properties of lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate?
lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate has a molecular weight of 508.45 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate is sourced from PubChem (CID 159565022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).