methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate

C26H46O3S — CID 175018051

IUPACmethyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1cc(S(=O)(=O)OC)c(C)c(C)c1C
InChIInChI=1S/C26H46O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-26(30(27,28)29-5)24(4)22(2)23(25)3/h21H,6-20H2,1-5H3
InChIKeyLCVSWZZPVWLMHT-UHFFFAOYSA-N
MW438.72 g/mol
LogP7.97
Rot. Bonds17

About methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate

methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate (PubChem CID 175018051) has the molecular formula C26H46O3S and a molecular weight of 438.72 g/mol. Its IUPAC name is methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate
PubChem CID175018051
Molecular FormulaC26H46O3S
Molecular Weight438.72 g/mol
Exact Mass438.32
IUPAC Namemethyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1cc(S(=O)(=O)OC)c(C)c(C)c1C
InChIInChI=1S/C26H46O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-26(30(27,28)29-5)24(4)22(2)23(25)3/h21H,6-20H2,1-5H3
InChIKeyLCVSWZZPVWLMHT-UHFFFAOYSA-N
XLogP7.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.72
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid
CID 141115359
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
butyl 3,4,5-tributyl-2-hexylbenzenesulfonate
CID 175207554
(2,3,4-trimethyl-5-pentylphenyl)phosphane;hydrobromide
CID 175177342
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate
CID 54492744
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1-heptyl-2,3,5-trimethylbenzene
CID 90943000
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390

Frequently Asked Questions

What is the IUPAC name of methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate?
The IUPAC name of methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate (CID 175018051) is methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate.
What is the SMILES notation for methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate?
The canonical SMILES for methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate is CCCCCCCCCCCCCCCCc1cc(S(=O)(=O)OC)c(C)c(C)c1C.
What is the InChIKey of methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate?
The InChIKey is LCVSWZZPVWLMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-26(30(27,28)29-5)24(4)22(2)23(25)3/h21H,6-20H2,1-5H3.
What are the key properties of methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate?
methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate has a molecular weight of 438.72 g/mol, XLogP of 7.97, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate is sourced from PubChem (CID 175018051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).