2-fluoroheptane-2-sulfonic acid

C7H15FO3S — CID 21259746

IUPAC2-fluoroheptane-2-sulfonic acid
SMILESCCCCCC(C)(F)S(=O)(=O)O
InChIInChI=1S/C7H15FO3S/c1-3-4-5-6-7(2,8)12(9,10)11/h3-6H2,1-2H3,(H,9,10,11)
InChIKeySGVAMTFBFOETRV-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.14
Rot. Bonds5

About 2-fluoroheptane-2-sulfonic acid

2-fluoroheptane-2-sulfonic acid (PubChem CID 21259746) has the molecular formula C7H15FO3S and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-fluoroheptane-2-sulfonic acid.

Molecular Properties

Compound Name2-fluoroheptane-2-sulfonic acid
PubChem CID21259746
Molecular FormulaC7H15FO3S
Molecular Weight198.26 g/mol
Exact Mass198.07
IUPAC Name2-fluoroheptane-2-sulfonic acid
SMILESCCCCCC(C)(F)S(=O)(=O)O
InChIInChI=1S/C7H15FO3S/c1-3-4-5-6-7(2,8)12(9,10)11/h3-6H2,1-2H3,(H,9,10,11)
InChIKeySGVAMTFBFOETRV-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-fluoroheptane-2-sulfonic acid?
The IUPAC name of 2-fluoroheptane-2-sulfonic acid (CID 21259746) is 2-fluoroheptane-2-sulfonic acid.
What is the SMILES notation for 2-fluoroheptane-2-sulfonic acid?
The canonical SMILES for 2-fluoroheptane-2-sulfonic acid is CCCCCC(C)(F)S(=O)(=O)O.
What is the InChIKey of 2-fluoroheptane-2-sulfonic acid?
The InChIKey is SGVAMTFBFOETRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FO3S/c1-3-4-5-6-7(2,8)12(9,10)11/h3-6H2,1-2H3,(H,9,10,11).
What are the key properties of 2-fluoroheptane-2-sulfonic acid?
2-fluoroheptane-2-sulfonic acid has a molecular weight of 198.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroheptane-2-sulfonic acid is sourced from PubChem (CID 21259746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).