4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid

C14H11NO7S — CID 2339166

IUPAC4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11NO7S/c1-9-2-5-11(15(18)19)8-13(9)23(20,21)22-12-6-3-10(4-7-12)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyAXJBKYKTPXDLAH-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.37
Rot. Bonds5

About 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid

4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid (PubChem CID 2339166) has the molecular formula C14H11NO7S and a molecular weight of 337.31 g/mol. Its IUPAC name is 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
PubChem CID2339166
Molecular FormulaC14H11NO7S
Molecular Weight337.31 g/mol
Exact Mass337.03
IUPAC Name4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11NO7S/c1-9-2-5-11(15(18)19)8-13(9)23(20,21)22-12-6-3-10(4-7-12)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyAXJBKYKTPXDLAH-UHFFFAOYSA-N
XLogP2.37
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 51925116
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526884
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 51518485
[2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55307438
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55486745
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 46633507

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid?
The IUPAC name of 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid (CID 2339166) is 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid?
The InChIKey is AXJBKYKTPXDLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO7S/c1-9-2-5-11(15(18)19)8-13(9)23(20,21)22-12-6-3-10(4-7-12)14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid?
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid has a molecular weight of 337.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 2339166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).