lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate

C10H11LiO5S — CID 156503969

IUPAClithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate
SMILESCC1(C)Cc2ccc(OS(=O)(=O)[O-])cc2O1.[Li+]
InChIInChI=1S/C10H12O5S.Li/c1-10(2)6-7-3-4-8(5-9(7)14-10)15-16(11,12)13;/h3-5H,6H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyTWLMQBBPOWWTER-UHFFFAOYSA-M
MW250.20 g/mol
LogP-1.76
Rot. Bonds2

About lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate

lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate (PubChem CID 156503969) has the molecular formula C10H11LiO5S and a molecular weight of 250.20 g/mol. Its IUPAC name is lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate.

Molecular Properties

Compound Namelithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate
PubChem CID156503969
Molecular FormulaC10H11LiO5S
Molecular Weight250.20 g/mol
Exact Mass250.05
IUPAC Namelithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate
SMILESCC1(C)Cc2ccc(OS(=O)(=O)[O-])cc2O1.[Li+]
InChIInChI=1S/C10H12O5S.Li/c1-10(2)6-7-3-4-8(5-9(7)14-10)15-16(11,12)13;/h3-5H,6H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyTWLMQBBPOWWTER-UHFFFAOYSA-M
XLogP-1.76
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate?
The IUPAC name of lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate (CID 156503969) is lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate.
What is the SMILES notation for lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate?
The canonical SMILES for lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate is CC1(C)Cc2ccc(OS(=O)(=O)[O-])cc2O1.[Li+].
What is the InChIKey of lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate?
The InChIKey is TWLMQBBPOWWTER-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O5S.Li/c1-10(2)6-7-3-4-8(5-9(7)14-10)15-16(11,12)13;/h3-5H,6H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate?
lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate has a molecular weight of 250.20 g/mol, XLogP of -1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate is sourced from PubChem (CID 156503969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).