2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid

C10H10F4O3S2 — CID 118629625

IUPAC2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid
SMILESCC(C)CSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10H10F4O3S2/c1-4(2)3-18-9-5(11)7(13)10(19(15,16)17)8(14)6(9)12/h4H,3H2,1-2H3,(H,15,16,17)
InChIKeyPFDQMFPTKYWJQF-UHFFFAOYSA-N
MW318.31 g/mol
LogP3.24
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid

2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid (PubChem CID 118629625) has the molecular formula C10H10F4O3S2 and a molecular weight of 318.31 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid
PubChem CID118629625
Molecular FormulaC10H10F4O3S2
Molecular Weight318.31 g/mol
Exact Mass318.00
IUPAC Name2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid
SMILESCC(C)CSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10H10F4O3S2/c1-4(2)3-18-9-5(11)7(13)10(19(15,16)17)8(14)6(9)12/h4H,3H2,1-2H3,(H,15,16,17)
InChIKeyPFDQMFPTKYWJQF-UHFFFAOYSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
CID 58079077
2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
1,2,4,5-tetrafluoro-3-(2-methylpropylsulfanyl)-6-(2,3,5,6-tetrafluoro-4-propylsulfanylphenyl)benzene
CID 166117781
2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
CID 64916530
magnesium;hydride;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 174554834
4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118048680
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118880239
sodium 2,3,5,6-tetrafluoro-4-sulfophenolate
CID 100932916
4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118048676
acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 87347585
4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid
CID 155347177

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid (CID 118629625) is 2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid is CC(C)CSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid?
The InChIKey is PFDQMFPTKYWJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O3S2/c1-4(2)3-18-9-5(11)7(13)10(19(15,16)17)8(14)6(9)12/h4H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid has a molecular weight of 318.31 g/mol, XLogP of 3.24, 4 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-(2-methylpropylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 118629625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).