4-aminopentyl 4-methylbenzenesulfonate

C12H19NO3S — CID 139903943

IUPAC4-aminopentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(C)N)cc1
InChIInChI=1S/C12H19NO3S/c1-10-5-7-12(8-6-10)17(14,15)16-9-3-4-11(2)13/h5-8,11H,3-4,9,13H2,1-2H3
InChIKeySBUVOFDGURETQO-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.83
Rot. Bonds6

About 4-aminopentyl 4-methylbenzenesulfonate

4-aminopentyl 4-methylbenzenesulfonate (PubChem CID 139903943) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-aminopentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-aminopentyl 4-methylbenzenesulfonate
PubChem CID139903943
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name4-aminopentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(C)N)cc1
InChIInChI=1S/C12H19NO3S/c1-10-5-7-12(8-6-10)17(14,15)16-9-3-4-11(2)13/h5-8,11H,3-4,9,13H2,1-2H3
InChIKeySBUVOFDGURETQO-UHFFFAOYSA-N
XLogP1.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
CID 132990181
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943

Frequently Asked Questions

What is the IUPAC name of 4-aminopentyl 4-methylbenzenesulfonate?
The IUPAC name of 4-aminopentyl 4-methylbenzenesulfonate (CID 139903943) is 4-aminopentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-aminopentyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-aminopentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC(C)N)cc1.
What is the InChIKey of 4-aminopentyl 4-methylbenzenesulfonate?
The InChIKey is SBUVOFDGURETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10-5-7-12(8-6-10)17(14,15)16-9-3-4-11(2)13/h5-8,11H,3-4,9,13H2,1-2H3.
What are the key properties of 4-aminopentyl 4-methylbenzenesulfonate?
4-aminopentyl 4-methylbenzenesulfonate has a molecular weight of 257.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminopentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139903943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).