[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate

C14H22O4S — CID 11098137

IUPAC[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate
SMILESCCCCC[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O4S/c1-3-4-5-6-13(15)11-18-19(16,17)14-9-7-12(2)8-10-14/h7-10,13,15H,3-6,11H2,1-2H3/t13-/m0/s1
InChIKeyCEEDULOIVHXCGE-ZDUSSCGKSA-N
MW286.39 g/mol
LogP2.64
Rot. Bonds8

About [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate (PubChem CID 11098137) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate
PubChem CID11098137
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate
SMILESCCCCC[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O4S/c1-3-4-5-6-13(15)11-18-19(16,17)14-9-7-12(2)8-10-14/h7-10,13,15H,3-6,11H2,1-2H3/t13-/m0/s1
InChIKeyCEEDULOIVHXCGE-ZDUSSCGKSA-N
XLogP2.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.64
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 [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate (CID 11098137) is [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate is CCCCC[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate?
The InChIKey is CEEDULOIVHXCGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22O4S/c1-3-4-5-6-13(15)11-18-19(16,17)14-9-7-12(2)8-10-14/h7-10,13,15H,3-6,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate has a molecular weight of 286.39 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11098137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).