4-propoxybutyl benzenesulfonate

C13H20O4S — CID 139894268

IUPAC4-propoxybutyl benzenesulfonate
SMILESCCCOCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O4S/c1-2-10-16-11-6-7-12-17-18(14,15)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyXAFMKXZJQADUSJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.60
Rot. Bonds9

About 4-propoxybutyl benzenesulfonate

4-propoxybutyl benzenesulfonate (PubChem CID 139894268) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-propoxybutyl benzenesulfonate.

Molecular Properties

Compound Name4-propoxybutyl benzenesulfonate
PubChem CID139894268
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name4-propoxybutyl benzenesulfonate
SMILESCCCOCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O4S/c1-2-10-16-11-6-7-12-17-18(14,15)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyXAFMKXZJQADUSJ-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of 4-propoxybutyl benzenesulfonate?
The IUPAC name of 4-propoxybutyl benzenesulfonate (CID 139894268) is 4-propoxybutyl benzenesulfonate.
What is the SMILES notation for 4-propoxybutyl benzenesulfonate?
The canonical SMILES for 4-propoxybutyl benzenesulfonate is CCCOCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-propoxybutyl benzenesulfonate?
The InChIKey is XAFMKXZJQADUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-2-10-16-11-6-7-12-17-18(14,15)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3.
What are the key properties of 4-propoxybutyl benzenesulfonate?
4-propoxybutyl benzenesulfonate has a molecular weight of 272.37 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxybutyl benzenesulfonate is sourced from PubChem (CID 139894268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).