1-hydroxydecyl 4-methylbenzenesulfonate

C17H28O4S — CID 22601185

IUPAC1-hydroxydecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCC(O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O4S/c1-3-4-5-6-7-8-9-10-17(18)21-22(19,20)16-13-11-15(2)12-14-16/h11-14,17-18H,3-10H2,1-2H3
InChIKeyUUECJMDYVQMWAN-UHFFFAOYSA-N
MW328.47 g/mol
LogP4.16
Rot. Bonds11

About 1-hydroxydecyl 4-methylbenzenesulfonate

1-hydroxydecyl 4-methylbenzenesulfonate (PubChem CID 22601185) has the molecular formula C17H28O4S and a molecular weight of 328.47 g/mol. Its IUPAC name is 1-hydroxydecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-hydroxydecyl 4-methylbenzenesulfonate
PubChem CID22601185
Molecular FormulaC17H28O4S
Molecular Weight328.47 g/mol
Exact Mass328.17
IUPAC Name1-hydroxydecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCC(O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O4S/c1-3-4-5-6-7-8-9-10-17(18)21-22(19,20)16-13-11-15(2)12-14-16/h11-14,17-18H,3-10H2,1-2H3
InChIKeyUUECJMDYVQMWAN-UHFFFAOYSA-N
XLogP4.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
1-azidohexyl 4-methylbenzenesulfonate
CID 170166994
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687

Frequently Asked Questions

What is the IUPAC name of 1-hydroxydecyl 4-methylbenzenesulfonate?
The IUPAC name of 1-hydroxydecyl 4-methylbenzenesulfonate (CID 22601185) is 1-hydroxydecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-hydroxydecyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-hydroxydecyl 4-methylbenzenesulfonate is CCCCCCCCCC(O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-hydroxydecyl 4-methylbenzenesulfonate?
The InChIKey is UUECJMDYVQMWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S/c1-3-4-5-6-7-8-9-10-17(18)21-22(19,20)16-13-11-15(2)12-14-16/h11-14,17-18H,3-10H2,1-2H3.
What are the key properties of 1-hydroxydecyl 4-methylbenzenesulfonate?
1-hydroxydecyl 4-methylbenzenesulfonate has a molecular weight of 328.47 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxydecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22601185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).