4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid

C12H9F7O2S — CID 125496599

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid
SMILESCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C12H9F7O2S/c1-5-6(9(20)21)3-4-7(8(5)22-2)10(13,11(14,15)16)12(17,18)19/h3-4H,1-2H3,(H,20,21)
InChIKeyBWHCIIWTBRIJMZ-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.70
Rot. Bonds3

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid (PubChem CID 125496599) has the molecular formula C12H9F7O2S and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid
PubChem CID125496599
Molecular FormulaC12H9F7O2S
Molecular Weight350.26 g/mol
Exact Mass350.02
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid
SMILESCSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C12H9F7O2S/c1-5-6(9(20)21)3-4-7(8(5)22-2)10(13,11(14,15)16)12(17,18)19/h3-4H,1-2H3,(H,20,21)
InChIKeyBWHCIIWTBRIJMZ-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid (CID 125496599) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid is CSc1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid?
The InChIKey is BWHCIIWTBRIJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O2S/c1-5-6(9(20)21)3-4-7(8(5)22-2)10(13,11(14,15)16)12(17,18)19/h3-4H,1-2H3,(H,20,21).
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid has a molecular weight of 350.26 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 125496599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).