[4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate

C12H17NO4S — CID 87367548

IUPAC[4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate
SMILESC=CCNC[C@H](O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-3-8-13-9-12(14)10-4-6-11(7-5-10)17-18(2,15)16/h3-7,12-14H,1,8-9H2,2H3/t12-/m0/s1
InChIKeyMSODFNPUXISYLT-LBPRGKRZSA-N
MW271.34 g/mol
LogP0.83
Rot. Bonds7

About [4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate

[4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate (PubChem CID 87367548) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is [4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate
PubChem CID87367548
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name[4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate
SMILESC=CCNC[C@H](O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-3-8-13-9-12(14)10-4-6-11(7-5-10)17-18(2,15)16/h3-7,12-14H,1,8-9H2,2H3/t12-/m0/s1
InChIKeyMSODFNPUXISYLT-LBPRGKRZSA-N
XLogP0.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Ritodrine Hydrochloride
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Oxilofrine
CID 688009
Ritodrine
CID 33572
Benzenemethanol, 4-hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)ethyl)-, hydrochloride (1:1)
CID 5702098
Ractopamine Hydrochloride
CID 14010333
(-)-Synephrine
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4-Hydroxy-alpha-(((1-methylethyl)amino)methyl)benzenemethanol
CID 23843

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate (CID 87367548) is [4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate is C=CCNC[C@H](O)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate?
The InChIKey is MSODFNPUXISYLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-8-13-9-12(14)10-4-6-11(7-5-10)17-18(2,15)16/h3-7,12-14H,1,8-9H2,2H3/t12-/m0/s1.
What are the key properties of [4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate?
[4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate has a molecular weight of 271.34 g/mol, XLogP of 0.83, 7 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-(prop-2-enylamino)ethyl]phenyl] methanesulfonate is sourced from PubChem (CID 87367548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).