butyl benzenesulfonate;ethyl benzenesulfonate

C18H24O6S2 — CID 22372625

IUPACbutyl benzenesulfonate;ethyl benzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccccc1.CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O3S.C8H10O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10;1-2-11-12(9,10)8-6-4-3-5-7-8/h4-8H,2-3,9H2,1H3;3-7H,2H2,1H3
InChIKeySJHDAHCFUIFFJZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.60
Rot. Bonds8

About butyl benzenesulfonate;ethyl benzenesulfonate

butyl benzenesulfonate;ethyl benzenesulfonate (PubChem CID 22372625) has the molecular formula C18H24O6S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is butyl benzenesulfonate;ethyl benzenesulfonate.

Molecular Properties

Compound Namebutyl benzenesulfonate;ethyl benzenesulfonate
PubChem CID22372625
Molecular FormulaC18H24O6S2
Molecular Weight400.52 g/mol
Exact Mass400.10
IUPAC Namebutyl benzenesulfonate;ethyl benzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccccc1.CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O3S.C8H10O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10;1-2-11-12(9,10)8-6-4-3-5-7-8/h4-8H,2-3,9H2,1H3;3-7H,2H2,1H3
InChIKeySJHDAHCFUIFFJZ-UHFFFAOYSA-N
XLogP3.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 butyl benzenesulfonate;ethyl benzenesulfonate?
The IUPAC name of butyl benzenesulfonate;ethyl benzenesulfonate (CID 22372625) is butyl benzenesulfonate;ethyl benzenesulfonate.
What is the SMILES notation for butyl benzenesulfonate;ethyl benzenesulfonate?
The canonical SMILES for butyl benzenesulfonate;ethyl benzenesulfonate is CCCCOS(=O)(=O)c1ccccc1.CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of butyl benzenesulfonate;ethyl benzenesulfonate?
The InChIKey is SJHDAHCFUIFFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S.C8H10O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10;1-2-11-12(9,10)8-6-4-3-5-7-8/h4-8H,2-3,9H2,1H3;3-7H,2H2,1H3.
What are the key properties of butyl benzenesulfonate;ethyl benzenesulfonate?
butyl benzenesulfonate;ethyl benzenesulfonate has a molecular weight of 400.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzenesulfonate;ethyl benzenesulfonate is sourced from PubChem (CID 22372625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).