(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate

C10H12N2O3S — CID 14656670

IUPAC(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(N)C#N)cc1
InChIInChI=1S/C10H12N2O3S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9H,7,12H2,1H3
InChIKeyLIGXBTOKABCULS-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.55
Rot. Bonds4

About (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate

(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate (PubChem CID 14656670) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
PubChem CID14656670
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(N)C#N)cc1
InChIInChI=1S/C10H12N2O3S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9H,7,12H2,1H3
InChIKeyLIGXBTOKABCULS-UHFFFAOYSA-N
XLogP0.55
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 121005454
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate (CID 14656670) is (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(N)C#N)cc1.
What is the InChIKey of (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate?
The InChIKey is LIGXBTOKABCULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9H,7,12H2,1H3.
What are the key properties of (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate?
(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate has a molecular weight of 240.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-cyanoethyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 14656670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).