2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid

C10H14FNO3S — CID 66553110

IUPAC2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid
SMILESCc1cc(CNCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C10H14FNO3S/c1-8-6-9(2-3-10(8)11)7-12-4-5-16(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15)
InChIKeyFDPJRTHZQIQRJH-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.11
Rot. Bonds5

About 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid

2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid (PubChem CID 66553110) has the molecular formula C10H14FNO3S and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid
PubChem CID66553110
Molecular FormulaC10H14FNO3S
Molecular Weight247.29 g/mol
Exact Mass247.07
IUPAC Name2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid
SMILESCc1cc(CNCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C10H14FNO3S/c1-8-6-9(2-3-10(8)11)7-12-4-5-16(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15)
InChIKeyFDPJRTHZQIQRJH-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 72200946
CID 72200946
CID 45479985
CID 45479985
CID 45479989
CID 45479989
CID 45479974
CID 45479974
CID 76332111
CID 76332111
CID 70367
CID 70367
CID 3046411
CID 3046411
CID 66553104
CID 66553104
CID 66553106
CID 66553106
CID 4369468
CID 4369468
CID 13053017
CID 13053017
CID 44602030
CID 44602030

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid (CID 66553110) is 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid is Cc1cc(CNCCS(=O)(=O)O)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid?
The InChIKey is FDPJRTHZQIQRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO3S/c1-8-6-9(2-3-10(8)11)7-12-4-5-16(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15).
What are the key properties of 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid?
2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid has a molecular weight of 247.29 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)methylamino]ethanesulfonic acid is sourced from PubChem (CID 66553110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).