dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane

C52H70Li2O6S2 — CID 160798576

IUPACdilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane
SMILESC1CCCC1.CCC.CCc1ccccc1.CCc1ccccc1.O=S(=O)(O)Cc1ccccc1.O=S(=O)(O)Cc1ccccc1.[CH2-]C.[Li+].[Li+].[c-]1ccccc1.c1ccccc1
InChIInChI=1S/2C8H10.2C7H8O3S.C6H6.C6H5.C5H10.C3H8.C2H5.2Li/c2*1-2-8-6-4-3-5-7-8;2*8-11(9,10)6-7-4-2-1-3-5-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-2;1-2;;/h2*3-7H,2H2,1H3;2*1-5H,6H2,(H,8,9,10);1-6H;1-5H;1-5H2;3H2,1-2H3;1H2,2H3;;/q;;;;;-1;;;-1;2*+1
InChIKeyIXKXKVMZFAFLLR-UHFFFAOYSA-N
MW869.14 g/mol
LogP8.04
Rot. Bonds6

About dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane

dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane (PubChem CID 160798576) has the molecular formula C52H70Li2O6S2 and a molecular weight of 869.14 g/mol. Its IUPAC name is dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane.

Molecular Properties

Compound Namedilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane
PubChem CID160798576
Molecular FormulaC52H70Li2O6S2
Molecular Weight869.14 g/mol
Exact Mass868.49
IUPAC Namedilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane
SMILESC1CCCC1.CCC.CCc1ccccc1.CCc1ccccc1.O=S(=O)(O)Cc1ccccc1.O=S(=O)(O)Cc1ccccc1.[CH2-]C.[Li+].[Li+].[c-]1ccccc1.c1ccccc1
InChIInChI=1S/2C8H10.2C7H8O3S.C6H6.C6H5.C5H10.C3H8.C2H5.2Li/c2*1-2-8-6-4-3-5-7-8;2*8-11(9,10)6-7-4-2-1-3-5-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-2;1-2;;/h2*3-7H,2H2,1H3;2*1-5H,6H2,(H,8,9,10);1-6H;1-5H;1-5H2;3H2,1-2H3;1H2,2H3;;/q;;;;;-1;;;-1;2*+1
InChIKeyIXKXKVMZFAFLLR-UHFFFAOYSA-N
XLogP8.04
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.14
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
CID 174435213
2-methylprop-2-enoic acid;phenylmethanesulfonic acid
CID 160804699
1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
CID 174758648
ethane;ethylbenzene;propane
CID 91199618
ethylbenzene;propane;hydroiodide
CID 142182216
ethylcyclodecapentaene
CID 90861705
ethane;ethylbenzene;methanol
CID 90833594
acetylene;ethylbenzene;propane
CID 143490350
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
CID 90887003
ethylbenzene;molybdenum
CID 161189179

Frequently Asked Questions

What is the IUPAC name of dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane?
The IUPAC name of dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane (CID 160798576) is dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane.
What is the SMILES notation for dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane?
The canonical SMILES for dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane is C1CCCC1.CCC.CCc1ccccc1.CCc1ccccc1.O=S(=O)(O)Cc1ccccc1.O=S(=O)(O)Cc1ccccc1.[CH2-]C.[Li+].[Li+].[c-]1ccccc1.c1ccccc1.
What is the InChIKey of dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane?
The InChIKey is IXKXKVMZFAFLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10.2C7H8O3S.C6H6.C6H5.C5H10.C3H8.C2H5.2Li/c2*1-2-8-6-4-3-5-7-8;2*8-11(9,10)6-7-4-2-1-3-5-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-2;1-2;;/h2*3-7H,2H2,1H3;2*1-5H,6H2,(H,8,9,10);1-6H;1-5H;1-5H2;3H2,1-2H3;1H2,2H3;;/q;;;;;-1;;;-1;2*+1.
What are the key properties of dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane?
dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane has a molecular weight of 869.14 g/mol, XLogP of 8.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;benzene;benzene;cyclopentane;ethane;ethylbenzene;phenylmethanesulfonic acid;propane is sourced from PubChem (CID 160798576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).