lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate

C23H22BrLiO4S — CID 155415119

IUPAClithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](COCc2ccccc2)Cc2[c-]cccc2Br)cc1.[Li+]
InChIInChI=1S/C23H22BrO4S.Li/c1-18-11-13-22(14-12-18)29(25,26)28-21(15-20-9-5-6-10-23(20)24)17-27-16-19-7-3-2-4-8-19;/h2-8,10-14,21H,15-17H2,1H3;/q-1;+1/t21-;/m0./s1
InChIKeyYQQRRNWFJSTIIA-BOXHHOBZSA-N
MW481.34 g/mol
LogP2.10
Rot. Bonds9

About lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate

lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 155415119) has the molecular formula C23H22BrLiO4S and a molecular weight of 481.34 g/mol. Its IUPAC name is lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Namelithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate
PubChem CID155415119
Molecular FormulaC23H22BrLiO4S
Molecular Weight481.34 g/mol
Exact Mass480.06
IUPAC Namelithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](COCc2ccccc2)Cc2[c-]cccc2Br)cc1.[Li+]
InChIInChI=1S/C23H22BrO4S.Li/c1-18-11-13-22(14-12-18)29(25,26)28-21(15-20-9-5-6-10-23(20)24)17-27-16-19-7-3-2-4-8-19;/h2-8,10-14,21H,15-17H2,1H3;/q-1;+1/t21-;/m0./s1
InChIKeyYQQRRNWFJSTIIA-BOXHHOBZSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate (CID 155415119) is lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](COCc2ccccc2)Cc2[c-]cccc2Br)cc1.[Li+].
What is the InChIKey of lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is YQQRRNWFJSTIIA-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H22BrO4S.Li/c1-18-11-13-22(14-12-18)29(25,26)28-21(15-20-9-5-6-10-23(20)24)17-27-16-19-7-3-2-4-8-19;/h2-8,10-14,21H,15-17H2,1H3;/q-1;+1/t21-;/m0./s1.
What are the key properties of lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate?
lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 481.34 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155415119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).