(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one

C13H11ClN2O6S — CID 134922319

IUPAC(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESO=C1CC[C@H]2O[C@@H]1[C@@H](Cl)[C@@H]2Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O6S/c14-11-12-8(17)2-3-9(22-12)13(11)23-10-4-1-6(15(18)19)5-7(10)16(20)21/h1,4-5,9,11-13H,2-3H2/t9-,11-,12+,13-/m1/s1
InChIKeyDQCRETLTWZAIBM-FOUMNBMASA-N
MW358.76 g/mol
LogP2.70
Rot. Bonds4

About (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one

(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 134922319) has the molecular formula C13H11ClN2O6S and a molecular weight of 358.76 g/mol. Its IUPAC name is (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID134922319
Molecular FormulaC13H11ClN2O6S
Molecular Weight358.76 g/mol
Exact Mass358.00
IUPAC Name(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESO=C1CC[C@H]2O[C@@H]1[C@@H](Cl)[C@@H]2Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O6S/c14-11-12-8(17)2-3-9(22-12)13(11)23-10-4-1-6(15(18)19)5-7(10)16(20)21/h1,4-5,9,11-13H,2-3H2/t9-,11-,12+,13-/m1/s1
InChIKeyDQCRETLTWZAIBM-FOUMNBMASA-N
XLogP2.70
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one (CID 134922319) is (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one is O=C1CC[C@H]2O[C@@H]1[C@@H](Cl)[C@@H]2Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is DQCRETLTWZAIBM-FOUMNBMASA-N. The full InChI is InChI=1S/C13H11ClN2O6S/c14-11-12-8(17)2-3-9(22-12)13(11)23-10-4-1-6(15(18)19)5-7(10)16(20)21/h1,4-5,9,11-13H,2-3H2/t9-,11-,12+,13-/m1/s1.
What are the key properties of (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one?
(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 358.76 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 134922319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).