1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid

C6HBrF12O3S — CID 175485071

IUPAC1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HBrF12O3S/c7-5(16,23(20,21)22)3(12,13)1(8,9)2(10,11)4(14,15)6(17,18)19/h(H,20,21,22)
InChIKeyAXTFASCPEAOBCJ-UHFFFAOYSA-N
MW461.02 g/mol
LogP4.00
Rot. Bonds5

About 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid

1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid (PubChem CID 175485071) has the molecular formula C6HBrF12O3S and a molecular weight of 461.02 g/mol. Its IUPAC name is 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid.

Molecular Properties

Compound Name1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid
PubChem CID175485071
Molecular FormulaC6HBrF12O3S
Molecular Weight461.02 g/mol
Exact Mass459.86
IUPAC Name1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HBrF12O3S/c7-5(16,23(20,21)22)3(12,13)1(8,9)2(10,11)4(14,15)6(17,18)19/h(H,20,21,22)
InChIKeyAXTFASCPEAOBCJ-UHFFFAOYSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.02
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
sodium perfluoroheptanesulfonate
CID 87558139
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonic acid
CID 87186932
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
CID 87168941
CID 87168941
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
azane;1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,1-disulfonic acid
CID 175529520
sodium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane-1-sulfonic acid;fluoride
CID 172818178

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid?
The IUPAC name of 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid (CID 175485071) is 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid.
What is the SMILES notation for 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid?
The canonical SMILES for 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid is O=S(=O)(O)C(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid?
The InChIKey is AXTFASCPEAOBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBrF12O3S/c7-5(16,23(20,21)22)3(12,13)1(8,9)2(10,11)4(14,15)6(17,18)19/h(H,20,21,22).
What are the key properties of 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid?
1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid has a molecular weight of 461.02 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid is sourced from PubChem (CID 175485071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).