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

C8H4F4O4S — CID 169100072

IUPAC2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C8H4F4O4S/c1-17(15,16)7-2(8(13)14)3(9)4(10)5(11)6(7)12/h1H3,(H,13,14)
InChIKeyOHRVMDQNXOSFLR-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.34
Rot. Bonds2

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

2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid (PubChem CID 169100072) has the molecular formula C8H4F4O4S and a molecular weight of 272.18 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
PubChem CID169100072
Molecular FormulaC8H4F4O4S
Molecular Weight272.18 g/mol
Exact Mass271.98
IUPAC Name2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C8H4F4O4S/c1-17(15,16)7-2(8(13)14)3(9)4(10)5(11)6(7)12/h1H3,(H,13,14)
InChIKeyOHRVMDQNXOSFLR-UHFFFAOYSA-N
XLogP1.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid (CID 169100072) is 2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid is CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid?
The InChIKey is OHRVMDQNXOSFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4O4S/c1-17(15,16)7-2(8(13)14)3(9)4(10)5(11)6(7)12/h1H3,(H,13,14).
What are the key properties of 2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid?
2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid has a molecular weight of 272.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid is sourced from PubChem (CID 169100072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).