8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate

C20H28NO3S+ — CID 154413682

IUPAC8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C20H28NO3S/c1-19-11-13-20(14-12-19)25(22,23)24-18-10-5-3-2-4-7-15-21-16-8-6-9-17-21/h6,8-9,11-14,16-17H,2-5,7,10,15,18H2,1H3/q+1
InChIKeyMTTSLNJHIVPAHD-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.03
Rot. Bonds11

About 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate

8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate (PubChem CID 154413682) has the molecular formula C20H28NO3S+ and a molecular weight of 362.51 g/mol. Its IUPAC name is 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate
PubChem CID154413682
Molecular FormulaC20H28NO3S+
Molecular Weight362.51 g/mol
Exact Mass362.18
IUPAC Name8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C20H28NO3S/c1-19-11-13-20(14-12-19)25(22,23)24-18-10-5-3-2-4-7-15-21-16-8-6-9-17-21/h6,8-9,11-14,16-17H,2-5,7,10,15,18H2,1H3/q+1
InChIKeyMTTSLNJHIVPAHD-UHFFFAOYSA-N
XLogP4.03
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
CID 59014857
CID 59014857
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate?
The IUPAC name of 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate (CID 154413682) is 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate.
What is the SMILES notation for 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate?
The canonical SMILES for 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCC[n+]2ccccc2)cc1.
What is the InChIKey of 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate?
The InChIKey is MTTSLNJHIVPAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO3S/c1-19-11-13-20(14-12-19)25(22,23)24-18-10-5-3-2-4-7-15-21-16-8-6-9-17-21/h6,8-9,11-14,16-17H,2-5,7,10,15,18H2,1H3/q+1.
What are the key properties of 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate?
8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate has a molecular weight of 362.51 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate is sourced from PubChem (CID 154413682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).