[(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate

C17H26O3S — CID 11594755

IUPAC[(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate
SMILESCC(C)=CCC[C@H](C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h6,8-11,15H,5,7,12-13H2,1-4H3/t15-/m0/s1
InChIKeyDHXRPLSCJHVSLR-HNNXBMFYSA-N
MW310.46 g/mol
LogP4.47
Rot. Bonds8

About [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate

[(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate (PubChem CID 11594755) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate
PubChem CID11594755
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name[(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate
SMILESCC(C)=CCC[C@H](C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h6,8-11,15H,5,7,12-13H2,1-4H3/t15-/m0/s1
InChIKeyDHXRPLSCJHVSLR-HNNXBMFYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate (CID 11594755) is [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate is CC(C)=CCC[C@H](C)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate?
The InChIKey is DHXRPLSCJHVSLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h6,8-11,15H,5,7,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate?
[(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate has a molecular weight of 310.46 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-6-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11594755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).