4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate

C8H15ClFO4S2- — CID 57242914

IUPAC4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate
SMILESO=S([O-])CCCC(Cl)S(=O)(=O)CCCCF
InChIInChI=1S/C8H16ClFO4S2/c9-8(4-3-6-15(11)12)16(13,14)7-2-1-5-10/h8H,1-7H2,(H,11,12)/p-1
InChIKeyGUPWVTFNAKCDKN-UHFFFAOYSA-M
MW293.79 g/mol
LogP1.38
Rot. Bonds9

About 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate

4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate (PubChem CID 57242914) has the molecular formula C8H15ClFO4S2- and a molecular weight of 293.79 g/mol. Its IUPAC name is 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate.

Molecular Properties

Compound Name4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate
PubChem CID57242914
Molecular FormulaC8H15ClFO4S2-
Molecular Weight293.79 g/mol
Exact Mass293.01
IUPAC Name4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate
SMILESO=S([O-])CCCC(Cl)S(=O)(=O)CCCCF
InChIInChI=1S/C8H16ClFO4S2/c9-8(4-3-6-15(11)12)16(13,14)7-2-1-5-10/h8H,1-7H2,(H,11,12)/p-1
InChIKeyGUPWVTFNAKCDKN-UHFFFAOYSA-M
XLogP1.38
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chlorobutane-1,4-disulfinate
CID 175047226
4-sulfobutane-1-sulfinate
CID 123879345
5-fluoropentane-1-sulfonate
CID 20976710
4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate
CID 156685379
6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate
CID 162540797
1,1-dichloro-4-fluorobutane
CID 22321169
4-(4-methylsulfonylbutoxy)butane-1-sulfinate
CID 89121418
(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
CID 174658815
10-methylundecane-1-sulfinate
CID 175520808
6-chlorohexane-1-sulfinate
CID 57263449
sodium 4-chlorobutane-1-sulfinate
CID 23688752
12-fluorododecane-1-sulfonic acid
CID 122480998

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate?
The IUPAC name of 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate (CID 57242914) is 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate.
What is the SMILES notation for 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate?
The canonical SMILES for 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate is O=S([O-])CCCC(Cl)S(=O)(=O)CCCCF.
What is the InChIKey of 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate?
The InChIKey is GUPWVTFNAKCDKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16ClFO4S2/c9-8(4-3-6-15(11)12)16(13,14)7-2-1-5-10/h8H,1-7H2,(H,11,12)/p-1.
What are the key properties of 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate?
4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate has a molecular weight of 293.79 g/mol, XLogP of 1.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate is sourced from PubChem (CID 57242914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).