chloro-(fluoromethylamino)methanesulfinic acid

C2H5ClFNO2S — CID 174927125

IUPACchloro-(fluoromethylamino)methanesulfinic acid
SMILESO=S(O)C(Cl)NCF
InChIInChI=1S/C2H5ClFNO2S/c3-2(5-1-4)8(6)7/h2,5H,1H2,(H,6,7)
InChIKeyKBHKDBODHDIJKD-UHFFFAOYSA-N
MW161.59 g/mol
LogP0.25
Rot. Bonds3

About chloro-(fluoromethylamino)methanesulfinic acid

chloro-(fluoromethylamino)methanesulfinic acid (PubChem CID 174927125) has the molecular formula C2H5ClFNO2S and a molecular weight of 161.59 g/mol. Its IUPAC name is chloro-(fluoromethylamino)methanesulfinic acid.

Molecular Properties

Compound Namechloro-(fluoromethylamino)methanesulfinic acid
PubChem CID174927125
Molecular FormulaC2H5ClFNO2S
Molecular Weight161.59 g/mol
Exact Mass160.97
IUPAC Namechloro-(fluoromethylamino)methanesulfinic acid
SMILESO=S(O)C(Cl)NCF
InChIInChI=1S/C2H5ClFNO2S/c3-2(5-1-4)8(6)7/h2,5H,1H2,(H,6,7)
InChIKeyKBHKDBODHDIJKD-UHFFFAOYSA-N
XLogP0.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

chloro-(2-chloroethylamino)methanesulfinic acid
CID 174765581
1-chloroethane-1,2-disulfinic acid
CID 151776307
1-chloro-3-(methylamino)propane-1-sulfinic acid
CID 174281630
difluoromethanesulfinic acid;zinc
CID 140809876
sodium;chloroform;hydride;sulfurous acid
CID 174803854
3-amino-1-chloropropane-1-sulfinic acid
CID 174275377
2-chloro-1-(trifluoromethylamino)ethanesulfinic acid
CID 174926251
1,2-dichloropropane-1-sulfinic acid
CID 174269060
2,2-dichloro-1,1-difluoroethanesulfinic acid
CID 19782021
2-fluorosulfonylethanesulfinic acid
CID 175141191
1,2-dihydroxyethane-1,2-disulfinic acid
CID 87186532
iodomethanesulfinic acid
CID 23503835

Frequently Asked Questions

What is the IUPAC name of chloro-(fluoromethylamino)methanesulfinic acid?
The IUPAC name of chloro-(fluoromethylamino)methanesulfinic acid (CID 174927125) is chloro-(fluoromethylamino)methanesulfinic acid.
What is the SMILES notation for chloro-(fluoromethylamino)methanesulfinic acid?
The canonical SMILES for chloro-(fluoromethylamino)methanesulfinic acid is O=S(O)C(Cl)NCF.
What is the InChIKey of chloro-(fluoromethylamino)methanesulfinic acid?
The InChIKey is KBHKDBODHDIJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5ClFNO2S/c3-2(5-1-4)8(6)7/h2,5H,1H2,(H,6,7).
What are the key properties of chloro-(fluoromethylamino)methanesulfinic acid?
chloro-(fluoromethylamino)methanesulfinic acid has a molecular weight of 161.59 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(fluoromethylamino)methanesulfinic acid is sourced from PubChem (CID 174927125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).