[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate

C17H18Cl2N2O8S — CID 159308339

IUPAC[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate
SMILES[2H]C([2H])(Cl)c1cc([N+](=O)[O-])cc(C([2H])([2H])OS(C)(=O)=O)c1.[2H]C([2H])(O)c1cc([N+](=O)[O-])cc(C([2H])([2H])Cl)c1
InChIInChI=1S/C9H10ClNO5S.C8H8ClNO3/c1-17(14,15)16-6-8-2-7(5-10)3-9(4-8)11(12)13;9-4-6-1-7(5-11)3-8(2-6)10(12)13/h2-4H,5-6H2,1H3;1-3,11H,4-5H2/i5D2,6D2;4D2,5D2
InChIKeyLCFARRXEBMOYSS-JDSSANBHSA-N
MW489.36 g/mol
LogP3.64
Rot. Bonds8

About [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate

[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate (PubChem CID 159308339) has the molecular formula C17H18Cl2N2O8S and a molecular weight of 489.36 g/mol. Its IUPAC name is [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate.

Molecular Properties

Compound Name[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate
PubChem CID159308339
Molecular FormulaC17H18Cl2N2O8S
Molecular Weight489.36 g/mol
Exact Mass488.07
IUPAC Name[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate
SMILES[2H]C([2H])(Cl)c1cc([N+](=O)[O-])cc(C([2H])([2H])OS(C)(=O)=O)c1.[2H]C([2H])(O)c1cc([N+](=O)[O-])cc(C([2H])([2H])Cl)c1
InChIInChI=1S/C9H10ClNO5S.C8H8ClNO3/c1-17(14,15)16-6-8-2-7(5-10)3-9(4-8)11(12)13;9-4-6-1-7(5-11)3-8(2-6)10(12)13/h2-4H,5-6H2,1H3;1-3,11H,4-5H2/i5D2,6D2;4D2,5D2
InChIKeyLCFARRXEBMOYSS-JDSSANBHSA-N
XLogP3.64
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate?
The IUPAC name of [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate (CID 159308339) is [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate.
What is the SMILES notation for [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate?
The canonical SMILES for [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate is [2H]C([2H])(Cl)c1cc([N+](=O)[O-])cc(C([2H])([2H])OS(C)(=O)=O)c1.[2H]C([2H])(O)c1cc([N+](=O)[O-])cc(C([2H])([2H])Cl)c1.
What is the InChIKey of [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate?
The InChIKey is LCFARRXEBMOYSS-JDSSANBHSA-N. The full InChI is InChI=1S/C9H10ClNO5S.C8H8ClNO3/c1-17(14,15)16-6-8-2-7(5-10)3-9(4-8)11(12)13;9-4-6-1-7(5-11)3-8(2-6)10(12)13/h2-4H,5-6H2,1H3;1-3,11H,4-5H2/i5D2,6D2;4D2,5D2.
What are the key properties of [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate?
[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate has a molecular weight of 489.36 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate is sourced from PubChem (CID 159308339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).