2-benzylsulfanyl-3,5-dinitrobenzoic acid

C14H10N2O6S — CID 2755028

IUPAC2-benzylsulfanyl-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1SCc1ccccc1
InChIInChI=1S/C14H10N2O6S/c17-14(18)11-6-10(15(19)20)7-12(16(21)22)13(11)23-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyXUJFJEGQZDLEDL-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.49
Rot. Bonds6

About 2-benzylsulfanyl-3,5-dinitrobenzoic acid

2-benzylsulfanyl-3,5-dinitrobenzoic acid (PubChem CID 2755028) has the molecular formula C14H10N2O6S and a molecular weight of 334.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-3,5-dinitrobenzoic acid
PubChem CID2755028
Molecular FormulaC14H10N2O6S
Molecular Weight334.31 g/mol
Exact Mass334.03
IUPAC Name2-benzylsulfanyl-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1SCc1ccccc1
InChIInChI=1S/C14H10N2O6S/c17-14(18)11-6-10(15(19)20)7-12(16(21)22)13(11)23-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyXUJFJEGQZDLEDL-UHFFFAOYSA-N
XLogP3.49
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.49
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'}

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Related Compounds

4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzoic acid
CID 706203
4-[(2,4-Dinitrophenyl)sulfonyl]benzoic acid
CID 4055330
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]thio}benzoic acid
CID 2803887
2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid
CID 689076
2-((2-(4-Nitrophenyl)-2-oxoethyl)thio)benzoic acid
CID 2807539
5-Nitro-2-sulfanylbenzoic acid
CID 13622272
4-Methylthio-3-nitrobenzoic acid
CID 542531
2-(Methylthio)-5-nitrobenzoic acid
CID 23499961
4-[(2-Carboxyphenyl)sulfonyl]-3-nitrobenzoic acid
CID 3308292
2-[(2-Carboxy-4-nitrophenyl)disulfanyl]-5-nitrobenzoic acid
CID 351009
5-Nitro-2-thiophen-2-ylsulfanylbenzoic acid
CID 2739787

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3,5-dinitrobenzoic acid?
The IUPAC name of 2-benzylsulfanyl-3,5-dinitrobenzoic acid (CID 2755028) is 2-benzylsulfanyl-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-benzylsulfanyl-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-benzylsulfanyl-3,5-dinitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-3,5-dinitrobenzoic acid?
The InChIKey is XUJFJEGQZDLEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6S/c17-14(18)11-6-10(15(19)20)7-12(16(21)22)13(11)23-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18).
What are the key properties of 2-benzylsulfanyl-3,5-dinitrobenzoic acid?
2-benzylsulfanyl-3,5-dinitrobenzoic acid has a molecular weight of 334.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3,5-dinitrobenzoic acid is sourced from PubChem (CID 2755028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).