1-fluoroheptane-1-sulfonic acid

C7H15FO3S — CID 22718857

IUPAC1-fluoroheptane-1-sulfonic acid
SMILESCCCCCCC(F)S(=O)(=O)O
InChIInChI=1S/C7H15FO3S/c1-2-3-4-5-6-7(8)12(9,10)11/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyCFCKXWZGBPXQGV-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.14
Rot. Bonds6

About 1-fluoroheptane-1-sulfonic acid

1-fluoroheptane-1-sulfonic acid (PubChem CID 22718857) has the molecular formula C7H15FO3S and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-fluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Name1-fluoroheptane-1-sulfonic acid
PubChem CID22718857
Molecular FormulaC7H15FO3S
Molecular Weight198.26 g/mol
Exact Mass198.07
IUPAC Name1-fluoroheptane-1-sulfonic acid
SMILESCCCCCCC(F)S(=O)(=O)O
InChIInChI=1S/C7H15FO3S/c1-2-3-4-5-6-7(8)12(9,10)11/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyCFCKXWZGBPXQGV-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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'}

Analyze 1-fluoroheptane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium hexanesulfonate
CID 45051861
Hexane-1-sulfonic acid
CID 49937
1-Heptanesulfonic acid
CID 89829
1-Pentanesulfonic acid
CID 89827
Fluorooctanesulfonic acid
CID 21946954
Perfluoro hexane sulfonate
CID 85964869
Heptane-4-sulfonyl fluoride
CID 165862867
3-Pentanesulfonic acid
CID 10176220
Thiaheptanoic acid
CID 12372616
Heptane-1-sulfinic acid
CID 12372618
Pentane-2-sulfonic acid
CID 15707017
Heptane-2-sulfonic acid
CID 15707020

Frequently Asked Questions

What is the IUPAC name of 1-fluoroheptane-1-sulfonic acid?
The IUPAC name of 1-fluoroheptane-1-sulfonic acid (CID 22718857) is 1-fluoroheptane-1-sulfonic acid.
What is the SMILES notation for 1-fluoroheptane-1-sulfonic acid?
The canonical SMILES for 1-fluoroheptane-1-sulfonic acid is CCCCCCC(F)S(=O)(=O)O.
What is the InChIKey of 1-fluoroheptane-1-sulfonic acid?
The InChIKey is CFCKXWZGBPXQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FO3S/c1-2-3-4-5-6-7(8)12(9,10)11/h7H,2-6H2,1H3,(H,9,10,11).
What are the key properties of 1-fluoroheptane-1-sulfonic acid?
1-fluoroheptane-1-sulfonic acid has a molecular weight of 198.26 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroheptane-1-sulfonic acid is sourced from PubChem (CID 22718857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).