4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate

C14H7NO8S-2 — CID 3308291

IUPAC4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)c2ccccc2C(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H9NO8S/c16-13(17)8-5-6-12(10(7-8)15(20)21)24(22,23)11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19)/p-2
InChIKeyLYRIMMZBEXVPMO-UHFFFAOYSA-L
MW349.28 g/mol
LogP-0.85
Rot. Bonds5

About 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate

4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate (PubChem CID 3308291) has the molecular formula C14H7NO8S-2 and a molecular weight of 349.28 g/mol. Its IUPAC name is 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate
PubChem CID3308291
Molecular FormulaC14H7NO8S-2
Molecular Weight349.28 g/mol
Exact Mass348.99
IUPAC Name4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)c2ccccc2C(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H9NO8S/c16-13(17)8-5-6-12(10(7-8)15(20)21)24(22,23)11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19)/p-2
InChIKeyLYRIMMZBEXVPMO-UHFFFAOYSA-L
XLogP-0.85
TPSA157.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
4-(4-hydroxy-2-nitrophenyl)sulfonyl-3-nitrophenol
CID 19786005
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041
phenacyl 2-(2-nitrophenyl)sulfonylbenzoate
CID 126188315
N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide
CID 4105630
[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4105634
4-(2-chlorophenyl)sulfonyl-N-cyclohexyl-3-nitrobenzamide
CID 4105633
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054
4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid
CID 2794568
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide
CID 126183020
magnesium bis(2-sulfobenzoate)
CID 141193251

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate?
The IUPAC name of 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate (CID 3308291) is 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate.
What is the SMILES notation for 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate?
The canonical SMILES for 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate is O=C([O-])c1ccc(S(=O)(=O)c2ccccc2C(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate?
The InChIKey is LYRIMMZBEXVPMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H9NO8S/c16-13(17)8-5-6-12(10(7-8)15(20)21)24(22,23)11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19)/p-2.
What are the key properties of 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate?
4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate has a molecular weight of 349.28 g/mol, XLogP of -0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate is sourced from PubChem (CID 3308291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).