[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate

C17H28O4S — CID 10019415

IUPAC[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
SMILESCCCCCCCC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O4S/c1-3-4-5-6-7-8-9-16(18)14-21-22(19,20)17-12-10-15(2)11-13-17/h10-13,16,18H,3-9,14H2,1-2H3/t16-/m1/s1
InChIKeyUHMUNXMEITYUKV-MRXNPFEDSA-N
MW328.47 g/mol
LogP3.81
Rot. Bonds11

About [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate

[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate (PubChem CID 10019415) has the molecular formula C17H28O4S and a molecular weight of 328.47 g/mol. Its IUPAC name is [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
PubChem CID10019415
Molecular FormulaC17H28O4S
Molecular Weight328.47 g/mol
Exact Mass328.17
IUPAC Name[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
SMILESCCCCCCCC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O4S/c1-3-4-5-6-7-8-9-16(18)14-21-22(19,20)17-12-10-15(2)11-13-17/h10-13,16,18H,3-9,14H2,1-2H3/t16-/m1/s1
InChIKeyUHMUNXMEITYUKV-MRXNPFEDSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate (CID 10019415) is [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate is CCCCCCCC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate?
The InChIKey is UHMUNXMEITYUKV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H28O4S/c1-3-4-5-6-7-8-9-16(18)14-21-22(19,20)17-12-10-15(2)11-13-17/h10-13,16,18H,3-9,14H2,1-2H3/t16-/m1/s1.
What are the key properties of [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate?
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate has a molecular weight of 328.47 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10019415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).