methyl 4-(5-methyldodecan-2-yl)benzenesulfonate

C20H34O3S — CID 23551142

IUPACmethyl 4-(5-methyldodecan-2-yl)benzenesulfonate
SMILESCCCCCCCC(C)CCC(C)c1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/C20H34O3S/c1-5-6-7-8-9-10-17(2)11-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4/h13-18H,5-12H2,1-4H3
InChIKeyXFMFCWVPCFIRTR-UHFFFAOYSA-N
MW354.56 g/mol
LogP5.90
Rot. Bonds12

About methyl 4-(5-methyldodecan-2-yl)benzenesulfonate

methyl 4-(5-methyldodecan-2-yl)benzenesulfonate (PubChem CID 23551142) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl 4-(5-methyldodecan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-(5-methyldodecan-2-yl)benzenesulfonate
PubChem CID23551142
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl 4-(5-methyldodecan-2-yl)benzenesulfonate
SMILESCCCCCCCC(C)CCC(C)c1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/C20H34O3S/c1-5-6-7-8-9-10-17(2)11-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4/h13-18H,5-12H2,1-4H3
InChIKeyXFMFCWVPCFIRTR-UHFFFAOYSA-N
XLogP5.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methyldodecan-2-yl)benzenesulfonate;methyl 4-(5-methyldodecan-2-yl)benzenesulfonate;methyl 4-(6-methyldodecan-3-yl)benzenesulfonate;methyl 4-(7-methyldodecan-2-yl)benzenesulfonate;methyl 4-(10-methyldodecan-2-yl)benzenesulfonate;methyl 4-tridecan-2-ylbenzenesulfonate
CID 158789110
methyl 4-tridecan-7-ylbenzenesulfonate
CID 14299440
1-methyl-4-(5-methylundecan-2-yl)benzene
CID 90908464
methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate
CID 59032607
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid
CID 173054199
3-methylnonadecyl benzenesulfonate
CID 54191758

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyldodecan-2-yl)benzenesulfonate?
The IUPAC name of methyl 4-(5-methyldodecan-2-yl)benzenesulfonate (CID 23551142) is methyl 4-(5-methyldodecan-2-yl)benzenesulfonate.
What is the SMILES notation for methyl 4-(5-methyldodecan-2-yl)benzenesulfonate?
The canonical SMILES for methyl 4-(5-methyldodecan-2-yl)benzenesulfonate is CCCCCCCC(C)CCC(C)c1ccc(S(=O)(=O)OC)cc1.
What is the InChIKey of methyl 4-(5-methyldodecan-2-yl)benzenesulfonate?
The InChIKey is XFMFCWVPCFIRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/c1-5-6-7-8-9-10-17(2)11-12-18(3)19-13-15-20(16-14-19)24(21,22)23-4/h13-18H,5-12H2,1-4H3.
What are the key properties of methyl 4-(5-methyldodecan-2-yl)benzenesulfonate?
methyl 4-(5-methyldodecan-2-yl)benzenesulfonate has a molecular weight of 354.56 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyldodecan-2-yl)benzenesulfonate is sourced from PubChem (CID 23551142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).