(2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate

C10H10BrFNO3S- — CID 174409019

IUPAC(2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate
SMILESCCC(=O)c1ccc(F)c(NCS(=O)[O-])c1Br
InChIInChI=1S/C10H11BrFNO3S/c1-2-8(14)6-3-4-7(12)10(9(6)11)13-5-17(15)16/h3-4,13H,2,5H2,1H3,(H,15,16)/p-1
InChIKeySYYZVBAMFUVRJY-UHFFFAOYSA-M
MW323.16 g/mol
LogP2.43
Rot. Bonds5

About (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate

(2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate (PubChem CID 174409019) has the molecular formula C10H10BrFNO3S- and a molecular weight of 323.16 g/mol. Its IUPAC name is (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate.

Molecular Properties

Compound Name(2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate
PubChem CID174409019
Molecular FormulaC10H10BrFNO3S-
Molecular Weight323.16 g/mol
Exact Mass321.96
IUPAC Name(2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate
SMILESCCC(=O)c1ccc(F)c(NCS(=O)[O-])c1Br
InChIInChI=1S/C10H11BrFNO3S/c1-2-8(14)6-3-4-7(12)10(9(6)11)13-5-17(15)16/h3-4,13H,2,5H2,1H3,(H,15,16)/p-1
InChIKeySYYZVBAMFUVRJY-UHFFFAOYSA-M
XLogP2.43
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate?
The IUPAC name of (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate (CID 174409019) is (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate.
What is the SMILES notation for (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate?
The canonical SMILES for (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate is CCC(=O)c1ccc(F)c(NCS(=O)[O-])c1Br.
What is the InChIKey of (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate?
The InChIKey is SYYZVBAMFUVRJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11BrFNO3S/c1-2-8(14)6-3-4-7(12)10(9(6)11)13-5-17(15)16/h3-4,13H,2,5H2,1H3,(H,15,16)/p-1.
What are the key properties of (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate?
(2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate has a molecular weight of 323.16 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluoro-3-propanoylanilino)methanesulfinate is sourced from PubChem (CID 174409019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).