[(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate

C18H20N2O10S2 — CID 58032014

IUPAC[(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](CC[C@@H](OS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O10S2/c1-31(25,26)29-17(13-3-7-15(8-4-13)19(21)22)11-12-18(30-32(2,27)28)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyHLZYXJLJCKAYJM-QZTJIDSGSA-N
MW488.50 g/mol
LogP3.02
Rot. Bonds11

About [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate

[(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate (PubChem CID 58032014) has the molecular formula C18H20N2O10S2 and a molecular weight of 488.50 g/mol. Its IUPAC name is [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate
PubChem CID58032014
Molecular FormulaC18H20N2O10S2
Molecular Weight488.50 g/mol
Exact Mass488.06
IUPAC Name[(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](CC[C@@H](OS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O10S2/c1-31(25,26)29-17(13-3-7-15(8-4-13)19(21)22)11-12-18(30-32(2,27)28)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyHLZYXJLJCKAYJM-QZTJIDSGSA-N
XLogP3.02
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate?
The IUPAC name of [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate (CID 58032014) is [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate.
What is the SMILES notation for [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate?
The canonical SMILES for [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate is CS(=O)(=O)O[C@H](CC[C@@H](OS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate?
The InChIKey is HLZYXJLJCKAYJM-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H20N2O10S2/c1-31(25,26)29-17(13-3-7-15(8-4-13)19(21)22)11-12-18(30-32(2,27)28)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate?
[(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate has a molecular weight of 488.50 g/mol, XLogP of 3.02, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-methylsulfonyloxy-1,4-bis(4-nitrophenyl)butyl] methanesulfonate is sourced from PubChem (CID 58032014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).