4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate

C26H52F2O5S2 — CID 88671655

IUPAC4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate
SMILESCCCCCCCCCC(F)CCCS(=O)(=O)OS(=O)(=O)CCCC(F)CCCCCCCCC
InChIInChI=1S/C26H52F2O5S2/c1-3-5-7-9-11-13-15-19-25(27)21-17-23-34(29,30)33-35(31,32)24-18-22-26(28)20-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyCFTNOWKJFVYXIP-UHFFFAOYSA-N
MW546.83 g/mol
LogP8.18
Rot. Bonds26

About 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate

4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate (PubChem CID 88671655) has the molecular formula C26H52F2O5S2 and a molecular weight of 546.83 g/mol. Its IUPAC name is 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate.

Molecular Properties

Compound Name4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate
PubChem CID88671655
Molecular FormulaC26H52F2O5S2
Molecular Weight546.83 g/mol
Exact Mass546.32
IUPAC Name4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate
SMILESCCCCCCCCCC(F)CCCS(=O)(=O)OS(=O)(=O)CCCC(F)CCCCCCCCC
InChIInChI=1S/C26H52F2O5S2/c1-3-5-7-9-11-13-15-19-25(27)21-17-23-34(29,30)33-35(31,32)24-18-22-26(28)20-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyCFTNOWKJFVYXIP-UHFFFAOYSA-N
XLogP8.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.83
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-fluorodecane
CID 88903478
12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate
CID 151380381
2-fluorodecyl methanesulfonate
CID 18945857
3-fluoroundecoxy methanesulfonate
CID 19105699
4-fluorononane
CID 15062450
9-fluoro-1-(9-fluoropentacosoxy)pentacosane
CID 175553006
dipotassium;dodecylsulfonyloxysulfonyl dodecane-1-sulfonate;hydride
CID 174960478
(3S)-1,3-difluoroheptane
CID 148515317
1-bromo-10-fluorononacosane
CID 150013801
(5S)-5-fluorotetradecan-1-ol
CID 139697947
21-fluorotriacontan-11-ol
CID 173436816
2,6-difluorooctadecane
CID 174393944

Frequently Asked Questions

What is the IUPAC name of 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate?
The IUPAC name of 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate (CID 88671655) is 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate.
What is the SMILES notation for 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate?
The canonical SMILES for 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate is CCCCCCCCCC(F)CCCS(=O)(=O)OS(=O)(=O)CCCC(F)CCCCCCCCC.
What is the InChIKey of 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate?
The InChIKey is CFTNOWKJFVYXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52F2O5S2/c1-3-5-7-9-11-13-15-19-25(27)21-17-23-34(29,30)33-35(31,32)24-18-22-26(28)20-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate?
4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate has a molecular weight of 546.83 g/mol, XLogP of 8.18, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate is sourced from PubChem (CID 88671655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).