[(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate

C25H39BO3S — CID 101475236

IUPAC[(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC/C=C/B(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C25H39BO3S/c1-22-16-18-25(19-17-22)30(27,28)29-21-11-3-2-10-20-26(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h10,16-20,23-24H,2-9,11-15,21H2,1H3/b20-10+
InChIKeyPKMUDFGPPBIRSB-KEBDBYFISA-N
MW430.46 g/mol
LogP7.13
Rot. Bonds10

About [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate

[(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate (PubChem CID 101475236) has the molecular formula C25H39BO3S and a molecular weight of 430.46 g/mol. Its IUPAC name is [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate
PubChem CID101475236
Molecular FormulaC25H39BO3S
Molecular Weight430.46 g/mol
Exact Mass430.27
IUPAC Name[(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC/C=C/B(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C25H39BO3S/c1-22-16-18-25(19-17-22)30(27,28)29-21-11-3-2-10-20-26(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h10,16-20,23-24H,2-9,11-15,21H2,1H3/b20-10+
InChIKeyPKMUDFGPPBIRSB-KEBDBYFISA-N
XLogP7.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate
CID 85129707
6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate
CID 135050406
CID 59014857
CID 59014857
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798

Frequently Asked Questions

What is the IUPAC name of [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate (CID 101475236) is [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC/C=C/B(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate?
The InChIKey is PKMUDFGPPBIRSB-KEBDBYFISA-N. The full InChI is InChI=1S/C25H39BO3S/c1-22-16-18-25(19-17-22)30(27,28)29-21-11-3-2-10-20-26(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h10,16-20,23-24H,2-9,11-15,21H2,1H3/b20-10+.
What are the key properties of [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate?
[(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate has a molecular weight of 430.46 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101475236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).