phenyl 2-methyl-5-nitrobenzenesulfonate

C13H11NO5S — CID 2268936

IUPACphenyl 2-methyl-5-nitrobenzenesulfonate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C13H11NO5S/c1-10-7-8-11(14(15)16)9-13(10)20(17,18)19-12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyDUEHZNNBLUTVHR-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.67
Rot. Bonds4

About phenyl 2-methyl-5-nitrobenzenesulfonate

phenyl 2-methyl-5-nitrobenzenesulfonate (PubChem CID 2268936) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is phenyl 2-methyl-5-nitrobenzenesulfonate.

Molecular Properties

Compound Namephenyl 2-methyl-5-nitrobenzenesulfonate
PubChem CID2268936
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Namephenyl 2-methyl-5-nitrobenzenesulfonate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C13H11NO5S/c1-10-7-8-11(14(15)16)9-13(10)20(17,18)19-12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyDUEHZNNBLUTVHR-UHFFFAOYSA-N
XLogP2.67
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate
CID 2197324
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 46633507
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methyl-5-nitrobenzenesulfonate?
The IUPAC name of phenyl 2-methyl-5-nitrobenzenesulfonate (CID 2268936) is phenyl 2-methyl-5-nitrobenzenesulfonate.
What is the SMILES notation for phenyl 2-methyl-5-nitrobenzenesulfonate?
The canonical SMILES for phenyl 2-methyl-5-nitrobenzenesulfonate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methyl-5-nitrobenzenesulfonate?
The InChIKey is DUEHZNNBLUTVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-10-7-8-11(14(15)16)9-13(10)20(17,18)19-12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of phenyl 2-methyl-5-nitrobenzenesulfonate?
phenyl 2-methyl-5-nitrobenzenesulfonate has a molecular weight of 293.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 2268936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).