2-(benzenesulfonyl)ethyl 2-pentyloctanoate

C21H34O4S — CID 166789192

IUPAC2-(benzenesulfonyl)ethyl 2-pentyloctanoate
SMILESCCCCCCC(CCCCC)C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O4S/c1-3-5-7-10-14-19(13-9-6-4-2)21(22)25-17-18-26(23,24)20-15-11-8-12-16-20/h8,11-12,15-16,19H,3-7,9-10,13-14,17-18H2,1-2H3
InChIKeyXIZVWHDBMJXLOP-UHFFFAOYSA-N
MW382.57 g/mol
LogP5.17
Rot. Bonds14

About 2-(benzenesulfonyl)ethyl 2-pentyloctanoate

2-(benzenesulfonyl)ethyl 2-pentyloctanoate (PubChem CID 166789192) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl 2-pentyloctanoate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl 2-pentyloctanoate
PubChem CID166789192
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name2-(benzenesulfonyl)ethyl 2-pentyloctanoate
SMILESCCCCCCC(CCCCC)C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O4S/c1-3-5-7-10-14-19(13-9-6-4-2)21(22)25-17-18-26(23,24)20-15-11-8-12-16-20/h8,11-12,15-16,19H,3-7,9-10,13-14,17-18H2,1-2H3
InChIKeyXIZVWHDBMJXLOP-UHFFFAOYSA-N
XLogP5.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 2-heptylundecanoate
CID 129279131
4-phenylbutyl 2-heptylundecanoate
CID 129279311
4-phenylbutyl 2-butyloctanoate
CID 129279338
benzyl 2-decyldodecanoate
CID 129279401
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-hexylpentadecanoate
CID 175318740
decyl 2-octyltetradecanoate
CID 87368194
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethyl 2-pentyloctanoate?
The IUPAC name of 2-(benzenesulfonyl)ethyl 2-pentyloctanoate (CID 166789192) is 2-(benzenesulfonyl)ethyl 2-pentyloctanoate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl 2-pentyloctanoate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl 2-pentyloctanoate is CCCCCCC(CCCCC)C(=O)OCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethyl 2-pentyloctanoate?
The InChIKey is XIZVWHDBMJXLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4S/c1-3-5-7-10-14-19(13-9-6-4-2)21(22)25-17-18-26(23,24)20-15-11-8-12-16-20/h8,11-12,15-16,19H,3-7,9-10,13-14,17-18H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)ethyl 2-pentyloctanoate?
2-(benzenesulfonyl)ethyl 2-pentyloctanoate has a molecular weight of 382.57 g/mol, XLogP of 5.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethyl 2-pentyloctanoate is sourced from PubChem (CID 166789192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).