2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid

C12H14N2O8S — CID 16771112

IUPAC2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O8S/c15-12(16)8-22-11-2-1-9(7-10(11)14(17)18)23(19,20)13-3-5-21-6-4-13/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyDHNJEFUXSHGETE-UHFFFAOYSA-N
MW346.32 g/mol
LogP0.08
Rot. Bonds6

About 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid

2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid (PubChem CID 16771112) has the molecular formula C12H14N2O8S and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
PubChem CID16771112
Molecular FormulaC12H14N2O8S
Molecular Weight346.32 g/mol
Exact Mass346.05
IUPAC Name2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O8S/c15-12(16)8-22-11-2-1-9(7-10(11)14(17)18)23(19,20)13-3-5-21-6-4-13/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyDHNJEFUXSHGETE-UHFFFAOYSA-N
XLogP0.08
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733
N-(2,5-dimethylpyrazol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide
CID 24567269
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
CID 4816828
4-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 71905324
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)phenyl]-phenylmethanone
CID 3419946
4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804834
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 42898646
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
CID 16504528
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid?
The IUPAC name of 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid (CID 16771112) is 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid.
What is the SMILES notation for 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid?
The canonical SMILES for 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid is O=C(O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid?
The InChIKey is DHNJEFUXSHGETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8S/c15-12(16)8-22-11-2-1-9(7-10(11)14(17)18)23(19,20)13-3-5-21-6-4-13/h1-2,7H,3-6,8H2,(H,15,16).
What are the key properties of 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid?
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid has a molecular weight of 346.32 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid is sourced from PubChem (CID 16771112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).