[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate

C15H17NO4S — CID 87367432

IUPAC[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
SMILESCNC[C@H](O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H17NO4S/c1-16-11-15(17)12-7-9-13(10-8-12)20-21(18,19)14-5-3-2-4-6-14/h2-10,15-17H,11H2,1H3/t15-/m0/s1
InChIKeyFRHKMGTXWJXVMQ-HNNXBMFYSA-N
MW307.37 g/mol
LogP1.71
Rot. Bonds6

About [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate

[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate (PubChem CID 87367432) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
PubChem CID87367432
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
SMILESCNC[C@H](O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H17NO4S/c1-16-11-15(17)12-7-9-13(10-8-12)20-21(18,19)14-5-3-2-4-6-14/h2-10,15-17H,11H2,1H3/t15-/m0/s1
InChIKeyFRHKMGTXWJXVMQ-HNNXBMFYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 87367413
[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate
CID 87367120
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate
CID 102435186
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
CID 91353118
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
2-(methylamino)-1-(4-propoxyphenyl)ethanol
CID 62772547
[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate
CID 87298311

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate (CID 87367432) is [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate is CNC[C@H](O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate?
The InChIKey is FRHKMGTXWJXVMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-16-11-15(17)12-7-9-13(10-8-12)20-21(18,19)14-5-3-2-4-6-14/h2-10,15-17H,11H2,1H3/t15-/m0/s1.
What are the key properties of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate?
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate has a molecular weight of 307.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 87367432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).