1-amino-3-(4-methylphenyl)propane-1-sulfonic acid

C10H15NO3S — CID 175464226

IUPAC1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
SMILESCc1ccc(CCC(N)S(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO3S/c1-8-2-4-9(5-3-8)6-7-10(11)15(12,13)14/h2-5,10H,6-7,11H2,1H3,(H,12,13,14)
InChIKeyCWHJJQFPLUXFOV-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.10
Rot. Bonds4

About 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid

1-amino-3-(4-methylphenyl)propane-1-sulfonic acid (PubChem CID 175464226) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
PubChem CID175464226
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
SMILESCc1ccc(CCC(N)S(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO3S/c1-8-2-4-9(5-3-8)6-7-10(11)15(12,13)14/h2-5,10H,6-7,11H2,1H3,(H,12,13,14)
InChIKeyCWHJJQFPLUXFOV-UHFFFAOYSA-N
XLogP1.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
CID 141465682
methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
CID 91314027
(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
CID 174696804
1,5-bis(4-methylphenyl)pentane-1-sulfonic acid
CID 141399280
1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine
CID 11816793
5-methyl-1-(4-methylphenyl)hex-4-en-3-amine
CID 105163477
2-[2-(4-methylphenyl)ethyl]propane-1,3-diamine
CID 83930827
1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride
CID 117047046
1-(3,3-difluoropropyl)-4-methylbenzene
CID 142361339
1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene
CID 70410777
sulfuric acid;1,4-xylene
CID 18423372
1,4-bis(4-methylphenyl)butan-2-ol
CID 63016226

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid?
The IUPAC name of 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid (CID 175464226) is 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid.
What is the SMILES notation for 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid?
The canonical SMILES for 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid is Cc1ccc(CCC(N)S(=O)(=O)O)cc1.
What is the InChIKey of 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid?
The InChIKey is CWHJJQFPLUXFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-8-2-4-9(5-3-8)6-7-10(11)15(12,13)14/h2-5,10H,6-7,11H2,1H3,(H,12,13,14).
What are the key properties of 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid?
1-amino-3-(4-methylphenyl)propane-1-sulfonic acid has a molecular weight of 229.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-methylphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 175464226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).