2-decyloctadecyl benzenesulfonate

C34H62O3S — CID 174791490

IUPAC2-decyloctadecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCC)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H62O3S/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-25-29-33(28-24-21-19-12-10-8-6-4-2)32-37-38(35,36)34-30-26-23-27-31-34/h23,26-27,30-31,33H,3-22,24-25,28-29,32H2,1-2H3
InChIKeyUIFIJFADDBUFNV-UHFFFAOYSA-N
MW550.93 g/mol
LogP11.41
Rot. Bonds28

About 2-decyloctadecyl benzenesulfonate

2-decyloctadecyl benzenesulfonate (PubChem CID 174791490) has the molecular formula C34H62O3S and a molecular weight of 550.93 g/mol. Its IUPAC name is 2-decyloctadecyl benzenesulfonate.

Molecular Properties

Compound Name2-decyloctadecyl benzenesulfonate
PubChem CID174791490
Molecular FormulaC34H62O3S
Molecular Weight550.93 g/mol
Exact Mass550.44
IUPAC Name2-decyloctadecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCC)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H62O3S/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-25-29-33(28-24-21-19-12-10-8-6-4-2)32-37-38(35,36)34-30-26-23-27-31-34/h23,26-27,30-31,33H,3-22,24-25,28-29,32H2,1-2H3
InChIKeyUIFIJFADDBUFNV-UHFFFAOYSA-N
XLogP11.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 511.41
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

2-propylpentyl benzenesulfonate
CID 88768227
3-methylnonadecyl benzenesulfonate
CID 54191758
hexadecyl benzenesulfonate
CID 5238354
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
alumane;dodecyl benzenesulfonate
CID 173065737
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
azane;dodecyl benzenesulfonate
CID 172704339

Frequently Asked Questions

What is the IUPAC name of 2-decyloctadecyl benzenesulfonate?
The IUPAC name of 2-decyloctadecyl benzenesulfonate (CID 174791490) is 2-decyloctadecyl benzenesulfonate.
What is the SMILES notation for 2-decyloctadecyl benzenesulfonate?
The canonical SMILES for 2-decyloctadecyl benzenesulfonate is CCCCCCCCCCCCCCCCC(CCCCCCCCCC)COS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-decyloctadecyl benzenesulfonate?
The InChIKey is UIFIJFADDBUFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O3S/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-25-29-33(28-24-21-19-12-10-8-6-4-2)32-37-38(35,36)34-30-26-23-27-31-34/h23,26-27,30-31,33H,3-22,24-25,28-29,32H2,1-2H3.
What are the key properties of 2-decyloctadecyl benzenesulfonate?
2-decyloctadecyl benzenesulfonate has a molecular weight of 550.93 g/mol, XLogP of 11.41, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyloctadecyl benzenesulfonate is sourced from PubChem (CID 174791490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).