[4-(1-aminopropan-2-yl)phenyl] methanesulfonate

C10H15NO3S — CID 117330913

IUPAC[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
SMILESCC(CN)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H15NO3S/c1-8(7-11)9-3-5-10(6-4-9)14-15(2,12)13/h3-6,8H,7,11H2,1-2H3
InChIKeySUQOXVOFMIUYKW-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.09
Rot. Bonds4

About [4-(1-aminopropan-2-yl)phenyl] methanesulfonate

[4-(1-aminopropan-2-yl)phenyl] methanesulfonate (PubChem CID 117330913) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is [4-(1-aminopropan-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
PubChem CID117330913
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
SMILESCC(CN)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H15NO3S/c1-8(7-11)9-3-5-10(6-4-9)14-15(2,12)13/h3-6,8H,7,11H2,1-2H3
InChIKeySUQOXVOFMIUYKW-UHFFFAOYSA-N
XLogP1.09
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-methoxyethyl)phenyl] methanesulfonate
CID 87297975
[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
CID 117334239
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
[4-(1-cyanoethyl)phenyl] methanesulfonate
CID 23034574
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
2-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82497202
2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine
CID 115113205
1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
CID 151290444
3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
CID 23034431
(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-amine
CID 93286235
2-[4-(1-aminopropan-2-yl)phenoxy]ethanol
CID 117285604
(2S)-2-(4-bromophenyl)propan-1-amine
CID 23566380

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminopropan-2-yl)phenyl] methanesulfonate?
The IUPAC name of [4-(1-aminopropan-2-yl)phenyl] methanesulfonate (CID 117330913) is [4-(1-aminopropan-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(1-aminopropan-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [4-(1-aminopropan-2-yl)phenyl] methanesulfonate is CC(CN)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-(1-aminopropan-2-yl)phenyl] methanesulfonate?
The InChIKey is SUQOXVOFMIUYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-8(7-11)9-3-5-10(6-4-9)14-15(2,12)13/h3-6,8H,7,11H2,1-2H3.
What are the key properties of [4-(1-aminopropan-2-yl)phenyl] methanesulfonate?
[4-(1-aminopropan-2-yl)phenyl] methanesulfonate has a molecular weight of 229.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminopropan-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 117330913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).