2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid

C12H14F4O3S2 — CID 58079077

IUPAC2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
SMILESCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C12H14F4O3S2/c1-2-3-4-5-6-20-11-7(13)9(15)12(21(17,18)19)10(16)8(11)14/h2-6H2,1H3,(H,17,18,19)
InChIKeyANIFWMAHZWHEGR-UHFFFAOYSA-N
MW346.37 g/mol
LogP4.16
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid

2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid (PubChem CID 58079077) has the molecular formula C12H14F4O3S2 and a molecular weight of 346.37 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
PubChem CID58079077
Molecular FormulaC12H14F4O3S2
Molecular Weight346.37 g/mol
Exact Mass346.03
IUPAC Name2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
SMILESCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C12H14F4O3S2/c1-2-3-4-5-6-20-11-7(13)9(15)12(21(17,18)19)10(16)8(11)14/h2-6H2,1H3,(H,17,18,19)
InChIKeyANIFWMAHZWHEGR-UHFFFAOYSA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid
CID 118629625
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione
CID 18970720
2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid
CID 89153463
(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine
CID 19433014
2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
1-sulfosulfanyldodecane
CID 10357698
sulfuric acid;tridecane
CID 91872702
butane;ethane;methanesulfonic acid;octane
CID 144526252

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid (CID 58079077) is 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid is CCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid?
The InChIKey is ANIFWMAHZWHEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O3S2/c1-2-3-4-5-6-20-11-7(13)9(15)12(21(17,18)19)10(16)8(11)14/h2-6H2,1H3,(H,17,18,19).
What are the key properties of 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid has a molecular weight of 346.37 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid is sourced from PubChem (CID 58079077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).