6-(dimethylamino)hexyl 4-methylbenzenesulfonate

C15H25NO3S — CID 164710675

IUPAC6-(dimethylamino)hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCN(C)C)cc1
InChIInChI=1S/C15H25NO3S/c1-14-8-10-15(11-9-14)20(17,18)19-13-7-5-4-6-12-16(2)3/h8-11H,4-7,12-13H2,1-3H3
InChIKeyKDSZKWDWECFMFW-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.82
Rot. Bonds9

About 6-(dimethylamino)hexyl 4-methylbenzenesulfonate

6-(dimethylamino)hexyl 4-methylbenzenesulfonate (PubChem CID 164710675) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 6-(dimethylamino)hexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-(dimethylamino)hexyl 4-methylbenzenesulfonate
PubChem CID164710675
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name6-(dimethylamino)hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCN(C)C)cc1
InChIInChI=1S/C15H25NO3S/c1-14-8-10-15(11-9-14)20(17,18)19-13-7-5-4-6-12-16(2)3/h8-11H,4-7,12-13H2,1-3H3
InChIKeyKDSZKWDWECFMFW-UHFFFAOYSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
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

N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
CID 59014857
CID 59014857
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)hexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-(dimethylamino)hexyl 4-methylbenzenesulfonate (CID 164710675) is 6-(dimethylamino)hexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-(dimethylamino)hexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-(dimethylamino)hexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCN(C)C)cc1.
What is the InChIKey of 6-(dimethylamino)hexyl 4-methylbenzenesulfonate?
The InChIKey is KDSZKWDWECFMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-14-8-10-15(11-9-14)20(17,18)19-13-7-5-4-6-12-16(2)3/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of 6-(dimethylamino)hexyl 4-methylbenzenesulfonate?
6-(dimethylamino)hexyl 4-methylbenzenesulfonate has a molecular weight of 299.44 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)hexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 164710675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).