(4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid

C10H8BrF2NO5S — CID 121317222

IUPAC(4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESC[C@@]1(c2cc(Br)cc(F)c2F)COS(=O)(=O)N1C(=O)O
InChIInChI=1S/C10H8BrF2NO5S/c1-10(4-19-20(17,18)14(10)9(15)16)6-2-5(11)3-7(12)8(6)13/h2-3H,4H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyOVEJOUSFACDJCB-JTQLQIEISA-N
MW372.14 g/mol
LogP2.20
Rot. Bonds1

About (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid

(4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid (PubChem CID 121317222) has the molecular formula C10H8BrF2NO5S and a molecular weight of 372.14 g/mol. Its IUPAC name is (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid
PubChem CID121317222
Molecular FormulaC10H8BrF2NO5S
Molecular Weight372.14 g/mol
Exact Mass370.93
IUPAC Name(4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESC[C@@]1(c2cc(Br)cc(F)c2F)COS(=O)(=O)N1C(=O)O
InChIInChI=1S/C10H8BrF2NO5S/c1-10(4-19-20(17,18)14(10)9(15)16)6-2-5(11)3-7(12)8(6)13/h2-3H,4H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyOVEJOUSFACDJCB-JTQLQIEISA-N
XLogP2.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid?
The IUPAC name of (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid (CID 121317222) is (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid.
What is the SMILES notation for (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid?
The canonical SMILES for (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid is C[C@@]1(c2cc(Br)cc(F)c2F)COS(=O)(=O)N1C(=O)O.
What is the InChIKey of (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid?
The InChIKey is OVEJOUSFACDJCB-JTQLQIEISA-N. The full InChI is InChI=1S/C10H8BrF2NO5S/c1-10(4-19-20(17,18)14(10)9(15)16)6-2-5(11)3-7(12)8(6)13/h2-3H,4H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid?
(4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid has a molecular weight of 372.14 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-bromo-2,3-difluorophenyl)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid is sourced from PubChem (CID 121317222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).