[4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate

C27H40O4S — CID 11213346

IUPAC[4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate
SMILESCCC(C)(O)CC(C)Cc1ccc(C(CC)(CC)c2ccc(OS(C)(=O)=O)c(C)c2)cc1
InChIInChI=1S/C27H40O4S/c1-8-26(6,28)19-20(4)17-22-11-13-23(14-12-22)27(9-2,10-3)24-15-16-25(21(5)18-24)31-32(7,29)30/h11-16,18,20,28H,8-10,17,19H2,1-7H3
InChIKeyRCYGFPZHXHFVSP-UHFFFAOYSA-N
MW460.68 g/mol
LogP6.17
Rot. Bonds11

About [4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate

[4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate (PubChem CID 11213346) has the molecular formula C27H40O4S and a molecular weight of 460.68 g/mol. Its IUPAC name is [4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate
PubChem CID11213346
Molecular FormulaC27H40O4S
Molecular Weight460.68 g/mol
Exact Mass460.26
IUPAC Name[4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate
SMILESCCC(C)(O)CC(C)Cc1ccc(C(CC)(CC)c2ccc(OS(C)(=O)=O)c(C)c2)cc1
InChIInChI=1S/C27H40O4S/c1-8-26(6,28)19-20(4)17-22-11-13-23(14-12-22)27(9-2,10-3)24-15-16-25(21(5)18-24)31-32(7,29)30/h11-16,18,20,28H,8-10,17,19H2,1-7H3
InChIKeyRCYGFPZHXHFVSP-UHFFFAOYSA-N
XLogP6.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 56.17
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-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
The IUPAC name of [4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate (CID 11213346) is [4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate.
What is the SMILES notation for [4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
The canonical SMILES for [4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate is CCC(C)(O)CC(C)Cc1ccc(C(CC)(CC)c2ccc(OS(C)(=O)=O)c(C)c2)cc1.
What is the InChIKey of [4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
The InChIKey is RCYGFPZHXHFVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4S/c1-8-26(6,28)19-20(4)17-22-11-13-23(14-12-22)27(9-2,10-3)24-15-16-25(21(5)18-24)31-32(7,29)30/h11-16,18,20,28H,8-10,17,19H2,1-7H3.
What are the key properties of [4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
[4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate has a molecular weight of 460.68 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate is sourced from PubChem (CID 11213346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).