(2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid

C10H8ClFO5S — CID 170337740

IUPAC(2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C10H8ClFO5S/c11-7-1-5(10(13)14)2-8-6(7)3-17-4-9(12)18(8,15)16/h1-2,9H,3-4H2,(H,13,14)/t9-/m1/s1
InChIKeyBMMUDSKBJAZDKL-SECBINFHSA-N
MW294.69 g/mol
LogP1.64
Rot. Bonds1

About (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid

(2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid (PubChem CID 170337740) has the molecular formula C10H8ClFO5S and a molecular weight of 294.69 g/mol. Its IUPAC name is (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid
PubChem CID170337740
Molecular FormulaC10H8ClFO5S
Molecular Weight294.69 g/mol
Exact Mass293.98
IUPAC Name(2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C10H8ClFO5S/c11-7-1-5(10(13)14)2-8-6(7)3-17-4-9(12)18(8,15)16/h1-2,9H,3-4H2,(H,13,14)/t9-/m1/s1
InChIKeyBMMUDSKBJAZDKL-SECBINFHSA-N
XLogP1.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid?
The IUPAC name of (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid (CID 170337740) is (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid.
What is the SMILES notation for (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid?
The canonical SMILES for (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1)S(=O)(=O)[C@@H](F)COC2.
What is the InChIKey of (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid?
The InChIKey is BMMUDSKBJAZDKL-SECBINFHSA-N. The full InChI is InChI=1S/C10H8ClFO5S/c11-7-1-5(10(13)14)2-8-6(7)3-17-4-9(12)18(8,15)16/h1-2,9H,3-4H2,(H,13,14)/t9-/m1/s1.
What are the key properties of (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid?
(2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid has a molecular weight of 294.69 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxylic acid is sourced from PubChem (CID 170337740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).