3-(7-fluoroheptoxy)propane-1-sulfonic acid

C10H21FO4S — CID 101285296

IUPAC3-(7-fluoroheptoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCCCCCF
InChIInChI=1S/C10H21FO4S/c11-7-4-2-1-3-5-8-15-9-6-10-16(12,13)14/h1-10H2,(H,12,13,14)
InChIKeyBFPAKEURNCNOJC-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.20
Rot. Bonds11

About 3-(7-fluoroheptoxy)propane-1-sulfonic acid

3-(7-fluoroheptoxy)propane-1-sulfonic acid (PubChem CID 101285296) has the molecular formula C10H21FO4S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(7-fluoroheptoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(7-fluoroheptoxy)propane-1-sulfonic acid
PubChem CID101285296
Molecular FormulaC10H21FO4S
Molecular Weight256.34 g/mol
Exact Mass256.11
IUPAC Name3-(7-fluoroheptoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCCCCCF
InChIInChI=1S/C10H21FO4S/c11-7-4-2-1-3-5-8-15-9-6-10-16(12,13)14/h1-10H2,(H,12,13,14)
InChIKeyBFPAKEURNCNOJC-UHFFFAOYSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(7-fluoroheptoxy)propane-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

10-Trifluoromethoxydecane-1-sulfonic acid
CID 59745701
3-Sulfopropoxy dodecane
CID 12583040
3-Sulfo-propoxyoctadecane
CID 57669345
8-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid
CID 18359579
2-(Dodecyloxy)ethanesulfonic acid
CID 20165310
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctoxy)propane-1-sulfonic acid
CID 20734541
(7R)-8-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-7-fluorooctane-1-sulfonic acid
CID 21967267
3-Fluoroundecoxymethanesulfonic acid
CID 54466417
7-Butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid
CID 58436053
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Octadecafluorononoxy)propane-1-sulfonic acid
CID 58734865
10-(Trifluoromethoxy)decane-1-sulfonate
CID 59745700
10-(Difluoromethoxy)decane-1-sulfonic acid
CID 89049749

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoroheptoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(7-fluoroheptoxy)propane-1-sulfonic acid (CID 101285296) is 3-(7-fluoroheptoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(7-fluoroheptoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(7-fluoroheptoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOCCCCCCCF.
What is the InChIKey of 3-(7-fluoroheptoxy)propane-1-sulfonic acid?
The InChIKey is BFPAKEURNCNOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21FO4S/c11-7-4-2-1-3-5-8-15-9-6-10-16(12,13)14/h1-10H2,(H,12,13,14).
What are the key properties of 3-(7-fluoroheptoxy)propane-1-sulfonic acid?
3-(7-fluoroheptoxy)propane-1-sulfonic acid has a molecular weight of 256.34 g/mol, XLogP of 2.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoroheptoxy)propane-1-sulfonic acid is sourced from PubChem (CID 101285296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).