2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid

C13H11F7O4S — CID 125496705

IUPAC2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1S(C)(=O)=O
InChIInChI=1S/C13H11F7O4S/c1-3-6-7(10(21)22)4-5-8(9(6)25(2,23)24)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyGQADKNZFMBVXHH-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.64
Rot. Bonds4

About 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid

2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid (PubChem CID 125496705) has the molecular formula C13H11F7O4S and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid
PubChem CID125496705
Molecular FormulaC13H11F7O4S
Molecular Weight396.28 g/mol
Exact Mass396.03
IUPAC Name2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1S(C)(=O)=O
InChIInChI=1S/C13H11F7O4S/c1-3-6-7(10(21)22)4-5-8(9(6)25(2,23)24)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyGQADKNZFMBVXHH-UHFFFAOYSA-N
XLogP3.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid?
The IUPAC name of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid (CID 125496705) is 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid?
The canonical SMILES for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid is CCc1c(C(=O)O)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1S(C)(=O)=O.
What is the InChIKey of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid?
The InChIKey is GQADKNZFMBVXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F7O4S/c1-3-6-7(10(21)22)4-5-8(9(6)25(2,23)24)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22).
What are the key properties of 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid?
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid has a molecular weight of 396.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 125496705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).