lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate

C10H9F2LiO5S — CID 163379173

IUPAClithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(S(=O)(=O)CC2CC(F)(F)C2)o1.[Li+]
InChIInChI=1S/C10H10F2O5S.Li/c11-10(12)3-6(4-10)5-18(15,16)8-2-1-7(17-8)9(13)14;/h1-2,6H,3-5H2,(H,13,14);/q;+1/p-1
InChIKeyCFNLMKOTFVRKEC-UHFFFAOYSA-M
MW286.18 g/mol
LogP-2.53
Rot. Bonds4

About lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate

lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate (PubChem CID 163379173) has the molecular formula C10H9F2LiO5S and a molecular weight of 286.18 g/mol. Its IUPAC name is lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate.

Molecular Properties

Compound Namelithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate
PubChem CID163379173
Molecular FormulaC10H9F2LiO5S
Molecular Weight286.18 g/mol
Exact Mass286.03
IUPAC Namelithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(S(=O)(=O)CC2CC(F)(F)C2)o1.[Li+]
InChIInChI=1S/C10H10F2O5S.Li/c11-10(12)3-6(4-10)5-18(15,16)8-2-1-7(17-8)9(13)14;/h1-2,6H,3-5H2,(H,13,14);/q;+1/p-1
InChIKeyCFNLMKOTFVRKEC-UHFFFAOYSA-M
XLogP-2.53
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 5-2.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate?
The IUPAC name of lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate (CID 163379173) is lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate.
What is the SMILES notation for lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate?
The canonical SMILES for lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate is O=C([O-])c1ccc(S(=O)(=O)CC2CC(F)(F)C2)o1.[Li+].
What is the InChIKey of lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate?
The InChIKey is CFNLMKOTFVRKEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10F2O5S.Li/c11-10(12)3-6(4-10)5-18(15,16)8-2-1-7(17-8)9(13)14;/h1-2,6H,3-5H2,(H,13,14);/q;+1/p-1.
What are the key properties of lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate?
lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate has a molecular weight of 286.18 g/mol, XLogP of -2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxylate is sourced from PubChem (CID 163379173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).