hexyl 2,4,6-trimethylbenzenesulfonate

C15H24O3S — CID 71416672

IUPAChexyl 2,4,6-trimethylbenzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H24O3S/c1-5-6-7-8-9-18-19(16,17)15-13(3)10-12(2)11-14(15)4/h10-11H,5-9H2,1-4H3
InChIKeyKCCXOWQDWKFJDE-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.90
Rot. Bonds7

About hexyl 2,4,6-trimethylbenzenesulfonate

hexyl 2,4,6-trimethylbenzenesulfonate (PubChem CID 71416672) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is hexyl 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Namehexyl 2,4,6-trimethylbenzenesulfonate
PubChem CID71416672
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Namehexyl 2,4,6-trimethylbenzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H24O3S/c1-5-6-7-8-9-18-19(16,17)15-13(3)10-12(2)11-14(15)4/h10-11H,5-9H2,1-4H3
InChIKeyKCCXOWQDWKFJDE-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.90
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

octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate
CID 54492744
decyl 3-methylbenzenesulfonate
CID 174294135
tridecyl 2-methylbenzenesulfonate
CID 173454644
(3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate
CID 13003289
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
CID 173257865
CID 173257865
dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate
CID 174493126
(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate
CID 13003290
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
CID 70896677
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157

Frequently Asked Questions

What is the IUPAC name of hexyl 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of hexyl 2,4,6-trimethylbenzenesulfonate (CID 71416672) is hexyl 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for hexyl 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for hexyl 2,4,6-trimethylbenzenesulfonate is CCCCCCOS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of hexyl 2,4,6-trimethylbenzenesulfonate?
The InChIKey is KCCXOWQDWKFJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-5-6-7-8-9-18-19(16,17)15-13(3)10-12(2)11-14(15)4/h10-11H,5-9H2,1-4H3.
What are the key properties of hexyl 2,4,6-trimethylbenzenesulfonate?
hexyl 2,4,6-trimethylbenzenesulfonate has a molecular weight of 284.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 71416672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).