[(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate

C16H17ClN2O10S — CID 102229243

IUPAC[(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate
SMILESCC(=O)OC1C[C@@H](Cl)[C@H](S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]1OC(C)=O
InChIInChI=1S/C16H17ClN2O10S/c1-8(20)28-13-6-11(17)16(7-14(13)29-9(2)21)30(26,27)15-4-3-10(18(22)23)5-12(15)19(24)25/h3-5,11,13-14,16H,6-7H2,1-2H3/t11-,13?,14-,16-/m1/s1
InChIKeyHKHZHNRNANBVTM-WFDQHJCASA-N
MW464.84 g/mol
LogP1.91
Rot. Bonds6

About [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate

[(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate (PubChem CID 102229243) has the molecular formula C16H17ClN2O10S and a molecular weight of 464.84 g/mol. Its IUPAC name is [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate
PubChem CID102229243
Molecular FormulaC16H17ClN2O10S
Molecular Weight464.84 g/mol
Exact Mass464.03
IUPAC Name[(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate
SMILESCC(=O)OC1C[C@@H](Cl)[C@H](S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]1OC(C)=O
InChIInChI=1S/C16H17ClN2O10S/c1-8(20)28-13-6-11(17)16(7-14(13)29-9(2)21)30(26,27)15-4-3-10(18(22)23)5-12(15)19(24)25/h3-5,11,13-14,16H,6-7H2,1-2H3/t11-,13?,14-,16-/m1/s1
InChIKeyHKHZHNRNANBVTM-WFDQHJCASA-N
XLogP1.91
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.84
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate?
The IUPAC name of [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate (CID 102229243) is [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate.
What is the SMILES notation for [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate?
The canonical SMILES for [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate is CC(=O)OC1C[C@@H](Cl)[C@H](S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate?
The InChIKey is HKHZHNRNANBVTM-WFDQHJCASA-N. The full InChI is InChI=1S/C16H17ClN2O10S/c1-8(20)28-13-6-11(17)16(7-14(13)29-9(2)21)30(26,27)15-4-3-10(18(22)23)5-12(15)19(24)25/h3-5,11,13-14,16H,6-7H2,1-2H3/t11-,13?,14-,16-/m1/s1.
What are the key properties of [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate?
[(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate has a molecular weight of 464.84 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate is sourced from PubChem (CID 102229243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).