dodecoxysulfonyl benzenesulfonate

C18H30O6S2 — CID 174523109

IUPACdodecoxysulfonyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O6S2/c1-2-3-4-5-6-7-8-9-10-14-17-23-26(21,22)24-25(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyNACHFDIKZBDYRH-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.57
Rot. Bonds15

About dodecoxysulfonyl benzenesulfonate

dodecoxysulfonyl benzenesulfonate (PubChem CID 174523109) has the molecular formula C18H30O6S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is dodecoxysulfonyl benzenesulfonate.

Molecular Properties

Compound Namedodecoxysulfonyl benzenesulfonate
PubChem CID174523109
Molecular FormulaC18H30O6S2
Molecular Weight406.57 g/mol
Exact Mass406.15
IUPAC Namedodecoxysulfonyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O6S2/c1-2-3-4-5-6-7-8-9-10-14-17-23-26(21,22)24-25(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyNACHFDIKZBDYRH-UHFFFAOYSA-N
XLogP4.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 dodecoxysulfonyl benzenesulfonate?
The IUPAC name of dodecoxysulfonyl benzenesulfonate (CID 174523109) is dodecoxysulfonyl benzenesulfonate.
What is the SMILES notation for dodecoxysulfonyl benzenesulfonate?
The canonical SMILES for dodecoxysulfonyl benzenesulfonate is CCCCCCCCCCCCOS(=O)(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of dodecoxysulfonyl benzenesulfonate?
The InChIKey is NACHFDIKZBDYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6S2/c1-2-3-4-5-6-7-8-9-10-14-17-23-26(21,22)24-25(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3.
What are the key properties of dodecoxysulfonyl benzenesulfonate?
dodecoxysulfonyl benzenesulfonate has a molecular weight of 406.57 g/mol, XLogP of 4.57, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecoxysulfonyl benzenesulfonate is sourced from PubChem (CID 174523109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).