1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate

C4H9FO6S3 — CID 140616680

IUPAC1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate
SMILESO=S(=O)(CCCCS(=O)(=O)OS)OF
InChIInChI=1S/C4H9FO6S3/c5-10-13(6,7)3-1-2-4-14(8,9)11-12/h12H,1-4H2
InChIKeyCDNXCLINKOEHQE-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.19
Rot. Bonds7

About 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate

1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate (PubChem CID 140616680) has the molecular formula C4H9FO6S3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate.

Molecular Properties

Compound Name1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate
PubChem CID140616680
Molecular FormulaC4H9FO6S3
Molecular Weight268.31 g/mol
Exact Mass267.95
IUPAC Name1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate
SMILESO=S(=O)(CCCCS(=O)(=O)OS)OF
InChIInChI=1S/C4H9FO6S3/c5-10-13(6,7)3-1-2-4-14(8,9)11-12/h12H,1-4H2
InChIKeyCDNXCLINKOEHQE-UHFFFAOYSA-N
XLogP0.19
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

fluoro octane-1-sulfonate;zirconium
CID 175196316
potassium;fluoro nonane-1-sulfonate;hydride
CID 175529463
fluoro 4-cyanobutane-1-sulfonate
CID 174840313
calcium;fluoro butane-1-sulfonate;hydride
CID 175424220
azane;fluoro 4,4,4-trifluorobutane-1-sulfonate
CID 175312917
fluoro octane-1-sulfonate;octadecan-1-amine
CID 174821915
fluoro octane-1-sulfonate;tetrapropylazanium
CID 174418186
sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate
CID 173462636
fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one
CID 174410132
fluoro undecane-1-sulfonate;pyridine
CID 175161827
fluoro fluoromethanesulfonate
CID 23020247
2-tert-butylbenzenethiol;fluoro octane-1-sulfonate
CID 174689059

Frequently Asked Questions

What is the IUPAC name of 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate?
The IUPAC name of 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate (CID 140616680) is 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate.
What is the SMILES notation for 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate?
The canonical SMILES for 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate is O=S(=O)(CCCCS(=O)(=O)OS)OF.
What is the InChIKey of 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate?
The InChIKey is CDNXCLINKOEHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FO6S3/c5-10-13(6,7)3-1-2-4-14(8,9)11-12/h12H,1-4H2.
What are the key properties of 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate?
1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate has a molecular weight of 268.31 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-fluoro 4-O-sulfanyl butane-1,4-disulfonate is sourced from PubChem (CID 140616680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).