6-methyloctyl benzenesulfonate

C15H24O3S — CID 139642422

IUPAC6-methyloctyl benzenesulfonate
SMILESCCC(C)CCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H24O3S/c1-3-14(2)10-6-5-9-13-18-19(16,17)15-11-7-4-8-12-15/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3
InChIKeyMXXCMFOPBATAAM-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.00
Rot. Bonds9

About 6-methyloctyl benzenesulfonate

6-methyloctyl benzenesulfonate (PubChem CID 139642422) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 6-methyloctyl benzenesulfonate.

Molecular Properties

Compound Name6-methyloctyl benzenesulfonate
PubChem CID139642422
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name6-methyloctyl benzenesulfonate
SMILESCCC(C)CCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H24O3S/c1-3-14(2)10-6-5-9-13-18-19(16,17)15-11-7-4-8-12-15/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3
InChIKeyMXXCMFOPBATAAM-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.00
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

azane;6-methylheptyl benzenesulfonate
CID 166707110
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
CID 158743784
CID 158743784
azane;tetradecyl benzenesulfonate
CID 87099151
alumane;dodecyl benzenesulfonate
CID 173065737
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905

Frequently Asked Questions

What is the IUPAC name of 6-methyloctyl benzenesulfonate?
The IUPAC name of 6-methyloctyl benzenesulfonate (CID 139642422) is 6-methyloctyl benzenesulfonate.
What is the SMILES notation for 6-methyloctyl benzenesulfonate?
The canonical SMILES for 6-methyloctyl benzenesulfonate is CCC(C)CCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 6-methyloctyl benzenesulfonate?
The InChIKey is MXXCMFOPBATAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-3-14(2)10-6-5-9-13-18-19(16,17)15-11-7-4-8-12-15/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3.
What are the key properties of 6-methyloctyl benzenesulfonate?
6-methyloctyl benzenesulfonate has a molecular weight of 284.42 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyloctyl benzenesulfonate is sourced from PubChem (CID 139642422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).