3-methylnonadecyl benzenesulfonate

C26H46O3S — CID 54191758

IUPAC3-methylnonadecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(C)CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25(2)23-24-29-30(27,28)26-21-18-16-19-22-26/h16,18-19,21-22,25H,3-15,17,20,23-24H2,1-2H3
InChIKeyPIZMMCOBXRRAHS-UHFFFAOYSA-N
MW438.72 g/mol
LogP8.29
Rot. Bonds20

About 3-methylnonadecyl benzenesulfonate

3-methylnonadecyl benzenesulfonate (PubChem CID 54191758) has the molecular formula C26H46O3S and a molecular weight of 438.72 g/mol. Its IUPAC name is 3-methylnonadecyl benzenesulfonate.

Molecular Properties

Compound Name3-methylnonadecyl benzenesulfonate
PubChem CID54191758
Molecular FormulaC26H46O3S
Molecular Weight438.72 g/mol
Exact Mass438.32
IUPAC Name3-methylnonadecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(C)CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25(2)23-24-29-30(27,28)26-21-18-16-19-22-26/h16,18-19,21-22,25H,3-15,17,20,23-24H2,1-2H3
InChIKeyPIZMMCOBXRRAHS-UHFFFAOYSA-N
XLogP8.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.72
LogP ≤ 58.29
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

6-methyloctyl benzenesulfonate
CID 139642422
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
CID 158743784
CID 158743784
2-decyloctadecyl benzenesulfonate
CID 174791490
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905

Frequently Asked Questions

What is the IUPAC name of 3-methylnonadecyl benzenesulfonate?
The IUPAC name of 3-methylnonadecyl benzenesulfonate (CID 54191758) is 3-methylnonadecyl benzenesulfonate.
What is the SMILES notation for 3-methylnonadecyl benzenesulfonate?
The canonical SMILES for 3-methylnonadecyl benzenesulfonate is CCCCCCCCCCCCCCCCC(C)CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-methylnonadecyl benzenesulfonate?
The InChIKey is PIZMMCOBXRRAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25(2)23-24-29-30(27,28)26-21-18-16-19-22-26/h16,18-19,21-22,25H,3-15,17,20,23-24H2,1-2H3.
What are the key properties of 3-methylnonadecyl benzenesulfonate?
3-methylnonadecyl benzenesulfonate has a molecular weight of 438.72 g/mol, XLogP of 8.29, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnonadecyl benzenesulfonate is sourced from PubChem (CID 54191758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).