4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid

C10H7BrF3NO5S — CID 88542049

IUPAC4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESO=C(O)N1C(c2cc(Br)ccc2F)(C(F)F)COS1(=O)=O
InChIInChI=1S/C10H7BrF3NO5S/c11-5-1-2-7(12)6(3-5)10(8(13)14)4-20-21(18,19)15(10)9(16)17/h1-3,8H,4H2,(H,16,17)
InChIKeySFYKBSIEYMFSCC-UHFFFAOYSA-N
MW390.13 g/mol
LogP2.30
Rot. Bonds2

About 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid

4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid (PubChem CID 88542049) has the molecular formula C10H7BrF3NO5S and a molecular weight of 390.13 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid
PubChem CID88542049
Molecular FormulaC10H7BrF3NO5S
Molecular Weight390.13 g/mol
Exact Mass388.92
IUPAC Name4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESO=C(O)N1C(c2cc(Br)ccc2F)(C(F)F)COS1(=O)=O
InChIInChI=1S/C10H7BrF3NO5S/c11-5-1-2-7(12)6(3-5)10(8(13)14)4-20-21(18,19)15(10)9(16)17/h1-3,8H,4H2,(H,16,17)
InChIKeySFYKBSIEYMFSCC-UHFFFAOYSA-N
XLogP2.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.13
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid
CID 121317222
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid
CID 116872169
3-(5-bromo-2-fluorophenyl)-3-chlorooxetane
CID 116876552
N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide
CID 145089084
[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173070
[4-amino-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methanol
CID 142379078
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
4-(5-bromo-2-fluorophenyl)-1-methylpiperidin-4-ol
CID 79742352
1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 142766516
2-(5-bromo-2-fluorophenyl)-2-fluoroacetic acid
CID 79743413
4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide
CID 116844642
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine
CID 116870231

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid (CID 88542049) is 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid is O=C(O)N1C(c2cc(Br)ccc2F)(C(F)F)COS1(=O)=O.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid?
The InChIKey is SFYKBSIEYMFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO5S/c11-5-1-2-7(12)6(3-5)10(8(13)14)4-20-21(18,19)15(10)9(16)17/h1-3,8H,4H2,(H,16,17).
What are the key properties of 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid?
4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid has a molecular weight of 390.13 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid is sourced from PubChem (CID 88542049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).