(2-phenylethylamino) methanesulfonate

C9H13NO3S — CID 87093071

IUPAC(2-phenylethylamino) methanesulfonate
SMILESCS(=O)(=O)ONCCc1ccccc1
InChIInChI=1S/C9H13NO3S/c1-14(11,12)13-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyOVHZURGVUMGTBW-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.71
Rot. Bonds5

About (2-phenylethylamino) methanesulfonate

(2-phenylethylamino) methanesulfonate (PubChem CID 87093071) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (2-phenylethylamino) methanesulfonate.

Molecular Properties

Compound Name(2-phenylethylamino) methanesulfonate
PubChem CID87093071
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(2-phenylethylamino) methanesulfonate
SMILESCS(=O)(=O)ONCCc1ccccc1
InChIInChI=1S/C9H13NO3S/c1-14(11,12)13-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyOVHZURGVUMGTBW-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propylamino 2-phenylethanesulfonate
CID 174374821
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
N-pentoxy-2-phenylethanamine
CID 57075178
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
lithium;hydride;N-methyl-2-phenylethanamine
CID 174675590
methylsulfonylmethoxymethylbenzene
CID 118027529
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
N-[2-(4-methylphenyl)ethyl]-1-phenylmethanesulfonamide
CID 110787220
2-phenylethylcarbamoyl phenylmethanesulfonate
CID 174927101
methyl 2-(2-phenylethylsulfamoyl)acetate
CID 121221492
N-methylmethanamine;N-methyl-2-phenylethanamine
CID 22563284
3-ethylsulfonyl-N-(2-phenylethyl)propan-1-amine
CID 65094242

Frequently Asked Questions

What is the IUPAC name of (2-phenylethylamino) methanesulfonate?
The IUPAC name of (2-phenylethylamino) methanesulfonate (CID 87093071) is (2-phenylethylamino) methanesulfonate.
What is the SMILES notation for (2-phenylethylamino) methanesulfonate?
The canonical SMILES for (2-phenylethylamino) methanesulfonate is CS(=O)(=O)ONCCc1ccccc1.
What is the InChIKey of (2-phenylethylamino) methanesulfonate?
The InChIKey is OVHZURGVUMGTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-14(11,12)13-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of (2-phenylethylamino) methanesulfonate?
(2-phenylethylamino) methanesulfonate has a molecular weight of 215.27 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylethylamino) methanesulfonate is sourced from PubChem (CID 87093071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).