lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate

C18H22LiNO5S — CID 59343960

IUPAClithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(C(CO)c1ccccc1)C(CO)c1ccccc1.[Li+]
InChIInChI=1S/C18H23NO5S.Li/c20-13-17(15-7-3-1-4-8-15)19(11-12-25(22,23)24)18(14-21)16-9-5-2-6-10-16;/h1-10,17-18,20-21H,11-14H2,(H,22,23,24);/q;+1/p-1
InChIKeyXHZRYSRHBLNKFM-UHFFFAOYSA-M
MW371.38 g/mol
LogP-1.70
Rot. Bonds9

About lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate

lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate (PubChem CID 59343960) has the molecular formula C18H22LiNO5S and a molecular weight of 371.38 g/mol. Its IUPAC name is lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate.

Molecular Properties

Compound Namelithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate
PubChem CID59343960
Molecular FormulaC18H22LiNO5S
Molecular Weight371.38 g/mol
Exact Mass371.14
IUPAC Namelithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(C(CO)c1ccccc1)C(CO)c1ccccc1.[Li+]
InChIInChI=1S/C18H23NO5S.Li/c20-13-17(15-7-3-1-4-8-15)19(11-12-25(22,23)24)18(14-21)16-9-5-2-6-10-16;/h1-10,17-18,20-21H,11-14H2,(H,22,23,24);/q;+1/p-1
InChIKeyXHZRYSRHBLNKFM-UHFFFAOYSA-M
XLogP-1.70
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[amino(methyl)amino]-2-phenylethanol
CID 11693961
(2R)-2-(dimethylamino)-2-phenylethanol
CID 10888273
(2R)-2-(diethylamino)-2-phenylethanol
CID 13119692
hydron;4-triphenylphosphaniumylbutane-1-sulfonate
CID 101393310
bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate
CID 56844048
(2R)-2-[methyl-[(1R)-1-phenylethyl]amino]-2-phenylethanol
CID 14738807
sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate
CID 23676813
N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102266545
4-cyano-4-phenylbutane-1-sulfonate
CID 131716210
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
2-dimethylsulfonio-2-phenylethanesulfonate
CID 3094625
(2R)-2-[amino(benzyl)amino]-2-phenylethanol
CID 15856855

Frequently Asked Questions

What is the IUPAC name of lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate?
The IUPAC name of lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate (CID 59343960) is lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate.
What is the SMILES notation for lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate?
The canonical SMILES for lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate is O=S(=O)([O-])CCN(C(CO)c1ccccc1)C(CO)c1ccccc1.[Li+].
What is the InChIKey of lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate?
The InChIKey is XHZRYSRHBLNKFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23NO5S.Li/c20-13-17(15-7-3-1-4-8-15)19(11-12-25(22,23)24)18(14-21)16-9-5-2-6-10-16;/h1-10,17-18,20-21H,11-14H2,(H,22,23,24);/q;+1/p-1.
What are the key properties of lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate?
lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate has a molecular weight of 371.38 g/mol, XLogP of -1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate is sourced from PubChem (CID 59343960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).