3-nitro-4-(sulfomethyl)benzoic acid

C8H7NO7S — CID 150507299

IUPAC3-nitro-4-(sulfomethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO7S/c10-8(11)5-1-2-6(4-17(14,15)16)7(3-5)9(12)13/h1-3H,4H2,(H,10,11)(H,14,15,16)
InChIKeyHZCBYLZYIMALGP-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.68
Rot. Bonds4

About 3-nitro-4-(sulfomethyl)benzoic acid

3-nitro-4-(sulfomethyl)benzoic acid (PubChem CID 150507299) has the molecular formula C8H7NO7S and a molecular weight of 261.21 g/mol. Its IUPAC name is 3-nitro-4-(sulfomethyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(sulfomethyl)benzoic acid
PubChem CID150507299
Molecular FormulaC8H7NO7S
Molecular Weight261.21 g/mol
Exact Mass260.99
IUPAC Name3-nitro-4-(sulfomethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO7S/c10-8(11)5-1-2-6(4-17(14,15)16)7(3-5)9(12)13/h1-3H,4H2,(H,10,11)(H,14,15,16)
InChIKeyHZCBYLZYIMALGP-UHFFFAOYSA-N
XLogP0.68
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.68
H-Bond Donors ≤ 52
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_2', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
3-nitro-4-pentylbenzoic acid
CID 70306199
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
(4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200145

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(sulfomethyl)benzoic acid?
The IUPAC name of 3-nitro-4-(sulfomethyl)benzoic acid (CID 150507299) is 3-nitro-4-(sulfomethyl)benzoic acid.
What is the SMILES notation for 3-nitro-4-(sulfomethyl)benzoic acid?
The canonical SMILES for 3-nitro-4-(sulfomethyl)benzoic acid is O=C(O)c1ccc(CS(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(sulfomethyl)benzoic acid?
The InChIKey is HZCBYLZYIMALGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO7S/c10-8(11)5-1-2-6(4-17(14,15)16)7(3-5)9(12)13/h1-3H,4H2,(H,10,11)(H,14,15,16).
What are the key properties of 3-nitro-4-(sulfomethyl)benzoic acid?
3-nitro-4-(sulfomethyl)benzoic acid has a molecular weight of 261.21 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(sulfomethyl)benzoic acid is sourced from PubChem (CID 150507299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).