sodium 7-chloro-1,1-difluoroheptane-1-sulfinate

C7H12ClF2NaO2S — CID 71653950

IUPACsodium 7-chloro-1,1-difluoroheptane-1-sulfinate
SMILESO=S([O-])C(F)(F)CCCCCCCl.[Na+]
InChIInChI=1S/C7H13ClF2O2S.Na/c8-6-4-2-1-3-5-7(9,10)13(11)12;/h1-6H2,(H,11,12);/q;+1/p-1
InChIKeyLFIQXRUQAPPIPD-UHFFFAOYSA-M
MW256.68 g/mol
LogP-0.35
Rot. Bonds7

About sodium 7-chloro-1,1-difluoroheptane-1-sulfinate

sodium 7-chloro-1,1-difluoroheptane-1-sulfinate (PubChem CID 71653950) has the molecular formula C7H12ClF2NaO2S and a molecular weight of 256.68 g/mol. Its IUPAC name is sodium 7-chloro-1,1-difluoroheptane-1-sulfinate.

Molecular Properties

Compound Namesodium 7-chloro-1,1-difluoroheptane-1-sulfinate
PubChem CID71653950
Molecular FormulaC7H12ClF2NaO2S
Molecular Weight256.68 g/mol
Exact Mass256.01
IUPAC Namesodium 7-chloro-1,1-difluoroheptane-1-sulfinate
SMILESO=S([O-])C(F)(F)CCCCCCCl.[Na+]
InChIInChI=1S/C7H13ClF2O2S.Na/c8-6-4-2-1-3-5-7(9,10)13(11)12;/h1-6H2,(H,11,12);/q;+1/p-1
InChIKeyLFIQXRUQAPPIPD-UHFFFAOYSA-M
XLogP-0.35
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 7-chloro-1,1-difluoroheptane-1-sulfinate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 7-chloro-1,1-difluoroheptane-1-sulfinate?
The IUPAC name of sodium 7-chloro-1,1-difluoroheptane-1-sulfinate (CID 71653950) is sodium 7-chloro-1,1-difluoroheptane-1-sulfinate.
What is the SMILES notation for sodium 7-chloro-1,1-difluoroheptane-1-sulfinate?
The canonical SMILES for sodium 7-chloro-1,1-difluoroheptane-1-sulfinate is O=S([O-])C(F)(F)CCCCCCCl.[Na+].
What is the InChIKey of sodium 7-chloro-1,1-difluoroheptane-1-sulfinate?
The InChIKey is LFIQXRUQAPPIPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13ClF2O2S.Na/c8-6-4-2-1-3-5-7(9,10)13(11)12;/h1-6H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 7-chloro-1,1-difluoroheptane-1-sulfinate?
sodium 7-chloro-1,1-difluoroheptane-1-sulfinate has a molecular weight of 256.68 g/mol, XLogP of -0.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-chloro-1,1-difluoroheptane-1-sulfinate is sourced from PubChem (CID 71653950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).