(2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid

C11H10F2O5S — CID 170334219

IUPAC(2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid
SMILESC[C@@H]1C[C@@H](F)S(=O)(=O)c2cc(C(=O)O)cc(F)c2O1
InChIInChI=1S/C11H10F2O5S/c1-5-2-9(13)19(16,17)8-4-6(11(14)15)3-7(12)10(8)18-5/h3-5,9H,2H2,1H3,(H,14,15)/t5-,9+/m1/s1
InChIKeyMGUPBULXEZOOAF-ANLVUFKYSA-N
MW292.26 g/mol
LogP1.76
Rot. Bonds1

About (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid

(2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid (PubChem CID 170334219) has the molecular formula C11H10F2O5S and a molecular weight of 292.26 g/mol. Its IUPAC name is (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid
PubChem CID170334219
Molecular FormulaC11H10F2O5S
Molecular Weight292.26 g/mol
Exact Mass292.02
IUPAC Name(2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid
SMILESC[C@@H]1C[C@@H](F)S(=O)(=O)c2cc(C(=O)O)cc(F)c2O1
InChIInChI=1S/C11H10F2O5S/c1-5-2-9(13)19(16,17)8-4-6(11(14)15)3-7(12)10(8)18-5/h3-5,9H,2H2,1H3,(H,14,15)/t5-,9+/m1/s1
InChIKeyMGUPBULXEZOOAF-ANLVUFKYSA-N
XLogP1.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Chlorosulfonyl)-4-methoxybenzoic acid
CID 3854888
3-Chlorosulfonyl-4-hexadecyloxybenzoic acid
CID 4368425
3-Butylsulfanyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 12274605
2-Carboxyphenoxathiin-10,10-dioxide
CID 15854266
4-Methoxy-3-(methylsulfonyl)benzoic acid
CID 22597697
Methyl 3-(chlorosulfonyl)-4-ethoxybenzoate
CID 24226022
4-(11-Butylsulfonylundecoxy)benzoic acid
CID 12297184
4-(16-Ethylsulfonylhexadecoxy)benzoic acid
CID 12297185
3-(Fluorosulfonyl)-4-methoxybenzoic acid
CID 309902
Ethyl 3-(chlorosulfonyl)-5-fluoro-4-methoxybenzoate
CID 43381750
10,10-Dioxo-10lambda6-phenoxathiin-2,8-dicarboxylic acid
CID 20384177
Ethyl 3-(fluorosulfonyl)-4-methoxybenzoate
CID 91735295

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid?
The IUPAC name of (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid (CID 170334219) is (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid.
What is the SMILES notation for (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid?
The canonical SMILES for (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid is C[C@@H]1C[C@@H](F)S(=O)(=O)c2cc(C(=O)O)cc(F)c2O1.
What is the InChIKey of (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid?
The InChIKey is MGUPBULXEZOOAF-ANLVUFKYSA-N. The full InChI is InChI=1S/C11H10F2O5S/c1-5-2-9(13)19(16,17)8-4-6(11(14)15)3-7(12)10(8)18-5/h3-5,9H,2H2,1H3,(H,14,15)/t5-,9+/m1/s1.
What are the key properties of (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid?
(2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxylic acid is sourced from PubChem (CID 170334219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).