[4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate

C28H42O4S — CID 89046823

IUPAC[4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate
SMILESCCC(O)(CC)CC(C)Cc1ccc(C(CC)(CC)c2ccc(OS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C28H42O4S/c1-8-27(29,9-2)20-21(5)18-23-12-13-25(19-22(23)6)28(10-3,11-4)24-14-16-26(17-15-24)32-33(7,30)31/h12-17,19,21,29H,8-11,18,20H2,1-7H3
InChIKeyIBHFWHKLMANDRR-UHFFFAOYSA-N
MW474.71 g/mol
LogP6.56
Rot. Bonds12

About [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate

[4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate (PubChem CID 89046823) has the molecular formula C28H42O4S and a molecular weight of 474.71 g/mol. Its IUPAC name is [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate
PubChem CID89046823
Molecular FormulaC28H42O4S
Molecular Weight474.71 g/mol
Exact Mass474.28
IUPAC Name[4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate
SMILESCCC(O)(CC)CC(C)Cc1ccc(C(CC)(CC)c2ccc(OS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C28H42O4S/c1-8-27(29,9-2)20-21(5)18-23-12-13-25(19-22(23)6)28(10-3,11-4)24-14-16-26(17-15-24)32-33(7,30)31/h12-17,19,21,29H,8-11,18,20H2,1-7H3
InChIKeyIBHFWHKLMANDRR-UHFFFAOYSA-N
XLogP6.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate (CID 89046823) is [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate is CCC(O)(CC)CC(C)Cc1ccc(C(CC)(CC)c2ccc(OS(C)(=O)=O)cc2)cc1C.
What is the InChIKey of [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate?
The InChIKey is IBHFWHKLMANDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4S/c1-8-27(29,9-2)20-21(5)18-23-12-13-25(19-22(23)6)28(10-3,11-4)24-14-16-26(17-15-24)32-33(7,30)31/h12-17,19,21,29H,8-11,18,20H2,1-7H3.
What are the key properties of [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate?
[4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate has a molecular weight of 474.71 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate is sourced from PubChem (CID 89046823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).