[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate

C20H34O3S — CID 141260248

IUPAC[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate
SMILESCC(C)CC(CC(C)C)(CC(C)C)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H34O3S/c1-16(2)12-20(13-17(3)4,14-18(5)6)23-24(21,22)15-19-10-8-7-9-11-19/h7-11,16-18H,12-15H2,1-6H3
InChIKeyJPKFEPTXEBAXEU-UHFFFAOYSA-N
MW354.56 g/mol
LogP5.41
Rot. Bonds10

About [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate

[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate (PubChem CID 141260248) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate
PubChem CID141260248
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate
SMILESCC(C)CC(CC(C)C)(CC(C)C)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H34O3S/c1-16(2)12-20(13-17(3)4,14-18(5)6)23-24(21,22)15-19-10-8-7-9-11-19/h7-11,16-18H,12-15H2,1-6H3
InChIKeyJPKFEPTXEBAXEU-UHFFFAOYSA-N
XLogP5.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate
CID 141245724
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
2,3-dimethylbutyl phenylmethanesulfonate
CID 87723436
2-methylhexan-2-yl phenylmethanesulfonate
CID 139969051
N-(1-amino-2,4-dimethylpentan-2-yl)-1-phenylmethanesulfonamide
CID 115309921
benzylsulfonyl acetate
CID 18539477
[2-(2,4-dimethyl-1-phenylpentan-2-yl)oxy-2,4-dimethylpentyl]benzene
CID 169096985
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
2,2-dimethoxyethylsulfonylmethylbenzene
CID 66221543
(tetraethyl-λ5-phosphanyl) phenylmethanesulfonate
CID 141195623
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate?
The IUPAC name of [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate (CID 141260248) is [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate.
What is the SMILES notation for [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate?
The canonical SMILES for [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate is CC(C)CC(CC(C)C)(CC(C)C)OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate?
The InChIKey is JPKFEPTXEBAXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/c1-16(2)12-20(13-17(3)4,14-18(5)6)23-24(21,22)15-19-10-8-7-9-11-19/h7-11,16-18H,12-15H2,1-6H3.
What are the key properties of [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate?
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate has a molecular weight of 354.56 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate is sourced from PubChem (CID 141260248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).