2-methyl-5-nitrobenzenesulfonic acid

C7H7NO5S — CID 8458

IUPAC2-methyl-5-nitrobenzenesulfonic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKeyZDTXQHVBLWYPHS-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.15
Rot. Bonds2

About 2-methyl-5-nitrobenzenesulfonic acid

2-methyl-5-nitrobenzenesulfonic acid (PubChem CID 8458) has the molecular formula C7H7NO5S and a molecular weight of 217.20 g/mol. Its IUPAC name is 2-methyl-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-5-nitrobenzenesulfonic acid
PubChem CID8458
Molecular FormulaC7H7NO5S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name2-methyl-5-nitrobenzenesulfonic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKeyZDTXQHVBLWYPHS-UHFFFAOYSA-N
XLogP1.15
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_2', 'substructure': 'N/A'}

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Related Compounds

Sodium 3-nitrobenzenesulfonate
CID 31389
Stattic
CID 2779853
3-Nitrobenzenesulfonic acid
CID 7387
4,4'-Dinitro-2,2'-stilbenedisulfonic acid
CID 5282251
5-Amino-2-methylbenzenesulfonic acid
CID 67054
Disodium 4,4'-dinitro-2,2'-stilbenedisulfonate
CID 6433384
N,N,2-trimethyl-5-nitrobenzenesulfonamide
CID 2921148
o-Toluenesulfonyl chloride, 5-nitro-
CID 8457
4-Amino-4'-nitrostilbene-2,2'-disulfonic acid
CID 5473847
2-Methyl-5-nitrobenzene-1-sulfonamide
CID 234282
5-Nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 19459
4,4'-Dinitro-2,2'-stilbene disulfonate disodium salt
CID 19458

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-methyl-5-nitrobenzenesulfonic acid (CID 8458) is 2-methyl-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-methyl-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-methyl-5-nitrobenzenesulfonic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O.
What is the InChIKey of 2-methyl-5-nitrobenzenesulfonic acid?
The InChIKey is ZDTXQHVBLWYPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13).
What are the key properties of 2-methyl-5-nitrobenzenesulfonic acid?
2-methyl-5-nitrobenzenesulfonic acid has a molecular weight of 217.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 8458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).