4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid

C10H13F2NO2S — CID 146612133

IUPAC4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid
SMILESCN(C)C(c1ccc(S(=O)O)cc1)C(F)F
InChIInChI=1S/C10H13F2NO2S/c1-13(2)9(10(11)12)7-3-5-8(6-4-7)16(14)15/h3-6,9-10H,1-2H3,(H,14,15)
InChIKeyOJLKUUYTZMFLPP-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.13
Rot. Bonds4

About 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid

4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid (PubChem CID 146612133) has the molecular formula C10H13F2NO2S and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid
PubChem CID146612133
Molecular FormulaC10H13F2NO2S
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid
SMILESCN(C)C(c1ccc(S(=O)O)cc1)C(F)F
InChIInChI=1S/C10H13F2NO2S/c1-13(2)9(10(11)12)7-3-5-8(6-4-7)16(14)15/h3-6,9-10H,1-2H3,(H,14,15)
InChIKeyOJLKUUYTZMFLPP-UHFFFAOYSA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid?
The IUPAC name of 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid (CID 146612133) is 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid.
What is the SMILES notation for 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid?
The canonical SMILES for 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid is CN(C)C(c1ccc(S(=O)O)cc1)C(F)F.
What is the InChIKey of 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid?
The InChIKey is OJLKUUYTZMFLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2S/c1-13(2)9(10(11)12)7-3-5-8(6-4-7)16(14)15/h3-6,9-10H,1-2H3,(H,14,15).
What are the key properties of 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid?
4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid has a molecular weight of 249.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid is sourced from PubChem (CID 146612133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).