methyl 4-tridecan-7-ylbenzenesulfonate

C20H34O3S — CID 14299440

IUPACmethyl 4-tridecan-7-ylbenzenesulfonate
SMILESCCCCCCC(CCCCCC)c1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/C20H34O3S/c1-4-6-8-10-12-18(13-11-9-7-5-2)19-14-16-20(17-15-19)24(21,22)23-3/h14-18H,4-13H2,1-3H3
InChIKeyNSPZLIXDFVDJHG-UHFFFAOYSA-N
MW354.56 g/mol
LogP6.05
Rot. Bonds13

About methyl 4-tridecan-7-ylbenzenesulfonate

methyl 4-tridecan-7-ylbenzenesulfonate (PubChem CID 14299440) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl 4-tridecan-7-ylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-tridecan-7-ylbenzenesulfonate
PubChem CID14299440
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl 4-tridecan-7-ylbenzenesulfonate
SMILESCCCCCCC(CCCCCC)c1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/C20H34O3S/c1-4-6-8-10-12-18(13-11-9-7-5-2)19-14-16-20(17-15-19)24(21,22)23-3/h14-18H,4-13H2,1-3H3
InChIKeyNSPZLIXDFVDJHG-UHFFFAOYSA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 56.05
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-(5-methyldodecan-2-yl)benzenesulfonate
CID 23551142
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064
4-decan-5-ylbenzenesulfonate
CID 140652920
methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate
CID 59032607
sodium 4-hexadecan-4-ylbenzenesulfonate
CID 164851731
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
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964
5-(4-sulfophenyl)dodecanoic acid
CID 139597216

Frequently Asked Questions

What is the IUPAC name of methyl 4-tridecan-7-ylbenzenesulfonate?
The IUPAC name of methyl 4-tridecan-7-ylbenzenesulfonate (CID 14299440) is methyl 4-tridecan-7-ylbenzenesulfonate.
What is the SMILES notation for methyl 4-tridecan-7-ylbenzenesulfonate?
The canonical SMILES for methyl 4-tridecan-7-ylbenzenesulfonate is CCCCCCC(CCCCCC)c1ccc(S(=O)(=O)OC)cc1.
What is the InChIKey of methyl 4-tridecan-7-ylbenzenesulfonate?
The InChIKey is NSPZLIXDFVDJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/c1-4-6-8-10-12-18(13-11-9-7-5-2)19-14-16-20(17-15-19)24(21,22)23-3/h14-18H,4-13H2,1-3H3.
What are the key properties of methyl 4-tridecan-7-ylbenzenesulfonate?
methyl 4-tridecan-7-ylbenzenesulfonate has a molecular weight of 354.56 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tridecan-7-ylbenzenesulfonate is sourced from PubChem (CID 14299440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).