methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate

C9H9NO7S — CID 23046767

IUPACmethyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H9NO7S/c1-17-9(12)6-3-5(18(2,15)16)4-7(8(6)11)10(13)14/h3-4,11H,1-2H3
InChIKeyCNLQGECTMZDHRQ-UHFFFAOYSA-N
MW275.24 g/mol
LogP0.49
Rot. Bonds3

About methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate

methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate (PubChem CID 23046767) has the molecular formula C9H9NO7S and a molecular weight of 275.24 g/mol. Its IUPAC name is methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
PubChem CID23046767
Molecular FormulaC9H9NO7S
Molecular Weight275.24 g/mol
Exact Mass275.01
IUPAC Namemethyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H9NO7S/c1-17-9(12)6-3-5(18(2,15)16)4-7(8(6)11)10(13)14/h3-4,11H,1-2H3
InChIKeyCNLQGECTMZDHRQ-UHFFFAOYSA-N
XLogP0.49
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 50.49
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

methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate
CID 19598086
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate
CID 108778443
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate
CID 142755009
methyl 5-methylsulfonyl-2-nitro-4-pentan-3-ylbenzoate
CID 54430572
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate (CID 23046767) is methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate is COC(=O)c1cc(S(C)(=O)=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate?
The InChIKey is CNLQGECTMZDHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7S/c1-17-9(12)6-3-5(18(2,15)16)4-7(8(6)11)10(13)14/h3-4,11H,1-2H3.
What are the key properties of methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate?
methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate has a molecular weight of 275.24 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 23046767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).