3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid

C8H16F2O6S2 — CID 123248968

IUPAC3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid
SMILESO=S(=O)(O)CCC(CF)C(CF)CCS(=O)(=O)O
InChIInChI=1S/C8H16F2O6S2/c9-5-7(1-3-17(11,12)13)8(6-10)2-4-18(14,15)16/h7-8H,1-6H2,(H,11,12,13)(H,14,15,16)
InChIKeyBCHJKTVBEHWFIW-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.71
Rot. Bonds9

About 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid

3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid (PubChem CID 123248968) has the molecular formula C8H16F2O6S2 and a molecular weight of 310.34 g/mol. Its IUPAC name is 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid.

Molecular Properties

Compound Name3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid
PubChem CID123248968
Molecular FormulaC8H16F2O6S2
Molecular Weight310.34 g/mol
Exact Mass310.04
IUPAC Name3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid
SMILESO=S(=O)(O)CCC(CF)C(CF)CCS(=O)(=O)O
InChIInChI=1S/C8H16F2O6S2/c9-5-7(1-3-17(11,12)13)8(6-10)2-4-18(14,15)16/h7-8H,1-6H2,(H,11,12,13)(H,14,15,16)
InChIKeyBCHJKTVBEHWFIW-UHFFFAOYSA-N
XLogP0.71
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

pentane-1,3,5-trisulfonic acid
CID 89390936
3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc
CID 174835791
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
ethane-1,2-disulfonic acid;methane
CID 161397392
3,5-dihydroxypentane-1-sulfonic acid
CID 122552680
CID 87787087
CID 87787087
2-methylbutane-1,4-disulfonic acid
CID 23460781
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
4-amino-3-carbamothioyl-4-sulfanylidenebutane-1-sulfonic acid
CID 141134522
3,5-diaminopentane-1-sulfonic acid
CID 87163288
12,12-difluorododecane-1-sulfonic acid
CID 134206753
3-methylhexane-1,6-disulfonic acid
CID 172692648

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid?
The IUPAC name of 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid (CID 123248968) is 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid.
What is the SMILES notation for 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid?
The canonical SMILES for 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid is O=S(=O)(O)CCC(CF)C(CF)CCS(=O)(=O)O.
What is the InChIKey of 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid?
The InChIKey is BCHJKTVBEHWFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2O6S2/c9-5-7(1-3-17(11,12)13)8(6-10)2-4-18(14,15)16/h7-8H,1-6H2,(H,11,12,13)(H,14,15,16).
What are the key properties of 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid?
3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid has a molecular weight of 310.34 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid is sourced from PubChem (CID 123248968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).