3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid

C12H4F14O3S — CID 20621966

IUPAC3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H4F14O3S/c13-7(14,9(17,18)11(21,22)23)4-1-5(3-6(2-4)30(27,28)29)8(15,16)10(19,20)12(24,25)26/h1-3H,(H,27,28,29)
InChIKeyFPMBMWYUEAVDLX-UHFFFAOYSA-N
MW494.20 g/mol
LogP5.51
Rot. Bonds5

About 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid

3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid (PubChem CID 20621966) has the molecular formula C12H4F14O3S and a molecular weight of 494.20 g/mol. Its IUPAC name is 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid
PubChem CID20621966
Molecular FormulaC12H4F14O3S
Molecular Weight494.20 g/mol
Exact Mass493.97
IUPAC Name3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H4F14O3S/c13-7(14,9(17,18)11(21,22)23)4-1-5(3-6(2-4)30(27,28)29)8(15,16)10(19,20)12(24,25)26/h1-3H,(H,27,28,29)
InChIKeyFPMBMWYUEAVDLX-UHFFFAOYSA-N
XLogP5.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.20
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid
CID 16657962
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 13212498
1,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-5-methylbenzene
CID 89035185
2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid
CID 87154994
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride
CID 101055893
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride
CID 101056240
4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid
CID 87155098
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonyl chloride
CID 45379920
2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid
CID 89486117
N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 167364853
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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid?
The IUPAC name of 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid (CID 20621966) is 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid.
What is the SMILES notation for 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid?
The canonical SMILES for 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid is O=S(=O)(O)c1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid?
The InChIKey is FPMBMWYUEAVDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F14O3S/c13-7(14,9(17,18)11(21,22)23)4-1-5(3-6(2-4)30(27,28)29)8(15,16)10(19,20)12(24,25)26/h1-3H,(H,27,28,29).
What are the key properties of 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid?
3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid has a molecular weight of 494.20 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid is sourced from PubChem (CID 20621966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).