lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate

C11H14LiNO3S — CID 68542056

IUPAClithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate
SMILESCOC1CCN(c2cccc(S(=O)[O-])c2)C1.[Li+]
InChIInChI=1S/C11H15NO3S.Li/c1-15-10-5-6-12(8-10)9-3-2-4-11(7-9)16(13)14;/h2-4,7,10H,5-6,8H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyABYJBTNDLPTCIZ-UHFFFAOYSA-M
MW247.24 g/mol
LogP-1.85
Rot. Bonds3

About lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate

lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate (PubChem CID 68542056) has the molecular formula C11H14LiNO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate.

Molecular Properties

Compound Namelithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate
PubChem CID68542056
Molecular FormulaC11H14LiNO3S
Molecular Weight247.24 g/mol
Exact Mass247.09
IUPAC Namelithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate
SMILESCOC1CCN(c2cccc(S(=O)[O-])c2)C1.[Li+]
InChIInChI=1S/C11H15NO3S.Li/c1-15-10-5-6-12(8-10)9-3-2-4-11(7-9)16(13)14;/h2-4,7,10H,5-6,8H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyABYJBTNDLPTCIZ-UHFFFAOYSA-M
XLogP-1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-(3-propan-2-ylphenyl)pyrrolidine
CID 167341236
3-methoxy-1-phenylpiperidine
CID 70382121
ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate
CID 178004799
1-(3-fluorophenyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]methanesulfonamide
CID 90595560
1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine
CID 103535515
1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
CID 90124019
2,6-dimethoxy-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 90595303
3-acetyl-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 90595569
4-(3-methoxypyrrolidin-1-yl)-N-methylpyridin-2-amine
CID 103541733
[4-(3-methoxypyrrolidin-1-yl)-2-methylphenyl]methanol
CID 103535412
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
[4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone
CID 124761344

Frequently Asked Questions

What is the IUPAC name of lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate?
The IUPAC name of lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate (CID 68542056) is lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate.
What is the SMILES notation for lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate?
The canonical SMILES for lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate is COC1CCN(c2cccc(S(=O)[O-])c2)C1.[Li+].
What is the InChIKey of lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate?
The InChIKey is ABYJBTNDLPTCIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO3S.Li/c1-15-10-5-6-12(8-10)9-3-2-4-11(7-9)16(13)14;/h2-4,7,10H,5-6,8H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate?
lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate has a molecular weight of 247.24 g/mol, XLogP of -1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate is sourced from PubChem (CID 68542056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).