[4-(2-aminoethyl)phenyl] methanesulfonate

C9H13NO3S — CID 82345154

IUPAC[4-(2-aminoethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CCN)cc1
InChIInChI=1S/C9H13NO3S/c1-14(11,12)13-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
InChIKeyVVBYSMLJOLHYMM-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.53
Rot. Bonds4

About [4-(2-aminoethyl)phenyl] methanesulfonate

[4-(2-aminoethyl)phenyl] methanesulfonate (PubChem CID 82345154) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl] methanesulfonate
PubChem CID82345154
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name[4-(2-aminoethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CCN)cc1
InChIInChI=1S/C9H13NO3S/c1-14(11,12)13-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
InChIKeyVVBYSMLJOLHYMM-UHFFFAOYSA-N
XLogP0.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.53
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

Tyramine
CID 5610
Tyramine hydrochloride
CID 66449
P-Tyramine
CID 5249538
Tyramine sulfate
CID 153005
4-(2-Azaniumylethyl)phenyl sulfate
CID 122164836
1-Methoxy-4-[2-(sulfamoylamino)ethyl]benzene
CID 72202020
N-(4-methoxybenzyl)methanesulfonamide
CID 669028
2-(4-Hydroxyphenyl)ethylazanium;chloride
CID 10965017
Methanesulfonic acid, 4-methylphenyl ester
CID 5012964
Pholedrine sulfuric acid ester
CID 3082701
1,1,1-trifluoro-N-[2-(4-methoxyphenyl)ethyl]methanesulfonamide
CID 20434075
N-[2-(4-methoxyphenyl)ethyl]ethanesulfonamide
CID 4160042

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(2-aminoethyl)phenyl] methanesulfonate (CID 82345154) is [4-(2-aminoethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(2-aminoethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(2-aminoethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CCN)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl] methanesulfonate?
The InChIKey is VVBYSMLJOLHYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-14(11,12)13-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3.
What are the key properties of [4-(2-aminoethyl)phenyl] methanesulfonate?
[4-(2-aminoethyl)phenyl] methanesulfonate has a molecular weight of 215.27 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl] methanesulfonate is sourced from PubChem (CID 82345154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).