4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid

C14H15F7O3S — CID 155347177

IUPAC4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid
SMILESCC(C)c1c(F)c(C(C)C)c(C(F)(F)F)c(S(=O)(=O)O)c1C(F)(F)F
InChIInChI=1S/C14H15F7O3S/c1-5(2)7-9(13(16,17)18)12(25(22,23)24)10(14(19,20)21)8(6(3)4)11(7)15/h5-6H,1-4H3,(H,22,23,24)
InChIKeyHMPUWNBERANSCT-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.36
Rot. Bonds3

About 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid

4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid (PubChem CID 155347177) has the molecular formula C14H15F7O3S and a molecular weight of 396.32 g/mol. Its IUPAC name is 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid
PubChem CID155347177
Molecular FormulaC14H15F7O3S
Molecular Weight396.32 g/mol
Exact Mass396.06
IUPAC Name4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid
SMILESCC(C)c1c(F)c(C(C)C)c(C(F)(F)F)c(S(=O)(=O)O)c1C(F)(F)F
InChIInChI=1S/C14H15F7O3S/c1-5(2)7-9(13(16,17)18)12(25(22,23)24)10(14(19,20)21)8(6(3)4)11(7)15/h5-6H,1-4H3,(H,22,23,24)
InChIKeyHMPUWNBERANSCT-UHFFFAOYSA-N
XLogP5.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid
CID 87387907
2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
magnesium;hydride;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 174554834
1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene
CID 175404259
4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118048676
2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid
CID 118629625
2,3,5,6-tetrafluorobenzenesulfonic acid
CID 12504399
4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118048680
4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 123861541
sodium 2,3,5,6-tetrafluoro-4-sulfophenolate
CID 100932916
2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid
CID 139920698
2-chloro-5,6-difluoro-3-propan-2-yl-4-(trifluoromethyl)aniline
CID 170422929

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid (CID 155347177) is 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid is CC(C)c1c(F)c(C(C)C)c(C(F)(F)F)c(S(=O)(=O)O)c1C(F)(F)F.
What is the InChIKey of 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid?
The InChIKey is HMPUWNBERANSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F7O3S/c1-5(2)7-9(13(16,17)18)12(25(22,23)24)10(14(19,20)21)8(6(3)4)11(7)15/h5-6H,1-4H3,(H,22,23,24).
What are the key properties of 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid?
4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid has a molecular weight of 396.32 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,5-di(propan-2-yl)-2,6-bis(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 155347177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).