[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate

C18H23NO4S — CID 87367413

IUPAC[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
SMILESCC(C)(C)NC[C@H](O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)19-13-17(20)14-9-11-15(12-10-14)23-24(21,22)16-7-5-4-6-8-16/h4-12,17,19-20H,13H2,1-3H3/t17-/m0/s1
InChIKeyLUTCWNRHLSTXDG-KRWDZBQOSA-N
MW349.45 g/mol
LogP2.88
Rot. Bonds6

About [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate

[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate (PubChem CID 87367413) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
PubChem CID87367413
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
SMILESCC(C)(C)NC[C@H](O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)19-13-17(20)14-9-11-15(12-10-14)23-24(21,22)16-7-5-4-6-8-16/h4-12,17,19-20H,13H2,1-3H3/t17-/m0/s1
InChIKeyLUTCWNRHLSTXDG-KRWDZBQOSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.88
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)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
CID 87367432
[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate
CID 87367120
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
2-(tert-butylamino)-1-(4-ethoxyphenyl)ethanol
CID 62774522
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
2-(tert-butylamino)-1-(4-cyclopropyloxyphenyl)ethanol
CID 114520400
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
[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-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate (CID 87367413) is [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate is CC(C)(C)NC[C@H](O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate?
The InChIKey is LUTCWNRHLSTXDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-18(2,3)19-13-17(20)14-9-11-15(12-10-14)23-24(21,22)16-7-5-4-6-8-16/h4-12,17,19-20H,13H2,1-3H3/t17-/m0/s1.
What are the key properties of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate?
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate has a molecular weight of 349.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 87367413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).