2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid

C10H7F7O3S — CID 87154994

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H7F7O3S/c1-5-2-3-7(21(18,19)20)6(4-5)8(11,12)9(13,14)10(15,16)17/h2-4H,1H3,(H,18,19,20)
InChIKeyZYMQEYHDNZLIHG-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.53
Rot. Bonds3

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid

2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid (PubChem CID 87154994) has the molecular formula C10H7F7O3S and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid
PubChem CID87154994
Molecular FormulaC10H7F7O3S
Molecular Weight340.22 g/mol
Exact Mass340.00
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H7F7O3S/c1-5-2-3-7(21(18,19)20)6(4-5)8(11,12)9(13,14)10(15,16)17/h2-4H,1H3,(H,18,19,20)
InChIKeyZYMQEYHDNZLIHG-UHFFFAOYSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid (CID 87154994) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid?
The InChIKey is ZYMQEYHDNZLIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F7O3S/c1-5-2-3-7(21(18,19)20)6(4-5)8(11,12)9(13,14)10(15,16)17/h2-4H,1H3,(H,18,19,20).
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid has a molecular weight of 340.22 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87154994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).