phenyl 2-(1-aminopropyl)dodecane-1-sulfonate

C21H37NO3S — CID 90793800

IUPACphenyl 2-(1-aminopropyl)dodecane-1-sulfonate
SMILESCCCCCCCCCCC(CS(=O)(=O)Oc1ccccc1)C(N)CC
InChIInChI=1S/C21H37NO3S/c1-3-5-6-7-8-9-10-12-15-19(21(22)4-2)18-26(23,24)25-20-16-13-11-14-17-20/h11,13-14,16-17,19,21H,3-10,12,15,18,22H2,1-2H3
InChIKeyLFLFEZUHXUEFJR-UHFFFAOYSA-N
MW383.60 g/mol
LogP5.28
Rot. Bonds15

About phenyl 2-(1-aminopropyl)dodecane-1-sulfonate

phenyl 2-(1-aminopropyl)dodecane-1-sulfonate (PubChem CID 90793800) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is phenyl 2-(1-aminopropyl)dodecane-1-sulfonate.

Molecular Properties

Compound Namephenyl 2-(1-aminopropyl)dodecane-1-sulfonate
PubChem CID90793800
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC Namephenyl 2-(1-aminopropyl)dodecane-1-sulfonate
SMILESCCCCCCCCCCC(CS(=O)(=O)Oc1ccccc1)C(N)CC
InChIInChI=1S/C21H37NO3S/c1-3-5-6-7-8-9-10-12-15-19(21(22)4-2)18-26(23,24)25-20-16-13-11-14-17-20/h11,13-14,16-17,19,21H,3-10,12,15,18,22H2,1-2H3
InChIKeyLFLFEZUHXUEFJR-UHFFFAOYSA-N
XLogP5.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.60
LogP ≤ 55.28
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

[(Methylethyl)sulfonyl](2-{4-[(trifluoromethoxy)sulfinyloxy]phenyl}cyclohex-2-enyl)amine
CID 60107718
[4-[6-(Propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite
CID 87963259
[2-(4-Hydroxyphenyl)cyclohex-2-enyl][(methylethyl)sulfonyl]amine
CID 9817637
Phenyl 3-amino-2-phenylpropane-1-sulfonate
CID 15415139
Phenyl 3-methyldodecane-1-sulfonate
CID 57290544
phenyl (E,3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate
CID 58206162
[2-(4-Hydroxyphenyl)cyclopent-2-enyl][(methylethyl)sulfonyl]amine
CID 60107728
N-[2-(4-hydroxyphenyl)cyclohex-2-en-1-yl]propane-1-sulfonamide
CID 69715904
N-[2-(4-hydroxyphenyl)cyclopent-2-en-1-yl]propane-1-sulfonamide
CID 69717759
4-(2-Aminoethyl)phenyl methanesulfonate
CID 82345154
Phenyl 3-amino-3-methylbutane-1-sulfonate
CID 86243860
[4-[(2R)-2-aminopropyl]phenyl] methanesulfonate
CID 87422644

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(1-aminopropyl)dodecane-1-sulfonate?
The IUPAC name of phenyl 2-(1-aminopropyl)dodecane-1-sulfonate (CID 90793800) is phenyl 2-(1-aminopropyl)dodecane-1-sulfonate.
What is the SMILES notation for phenyl 2-(1-aminopropyl)dodecane-1-sulfonate?
The canonical SMILES for phenyl 2-(1-aminopropyl)dodecane-1-sulfonate is CCCCCCCCCCC(CS(=O)(=O)Oc1ccccc1)C(N)CC.
What is the InChIKey of phenyl 2-(1-aminopropyl)dodecane-1-sulfonate?
The InChIKey is LFLFEZUHXUEFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-3-5-6-7-8-9-10-12-15-19(21(22)4-2)18-26(23,24)25-20-16-13-11-14-17-20/h11,13-14,16-17,19,21H,3-10,12,15,18,22H2,1-2H3.
What are the key properties of phenyl 2-(1-aminopropyl)dodecane-1-sulfonate?
phenyl 2-(1-aminopropyl)dodecane-1-sulfonate has a molecular weight of 383.60 g/mol, XLogP of 5.28, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(1-aminopropyl)dodecane-1-sulfonate is sourced from PubChem (CID 90793800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).