2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid

C14H8N2O9S2 — CID 87533426

IUPAC2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1SOSc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H8N2O9S2/c17-13(18)9-5-7(15(21)22)1-3-11(9)26-25-27-12-4-2-8(16(23)24)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyVHNPTPBUJPFNAS-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.63
Rot. Bonds8

About 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid

2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid (PubChem CID 87533426) has the molecular formula C14H8N2O9S2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
PubChem CID87533426
Molecular FormulaC14H8N2O9S2
Molecular Weight412.36 g/mol
Exact Mass411.97
IUPAC Name2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1SOSc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H8N2O9S2/c17-13(18)9-5-7(15(21)22)1-3-11(9)26-25-27-12-4-2-8(16(23)24)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyVHNPTPBUJPFNAS-UHFFFAOYSA-N
XLogP3.63
TPSA170.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
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CID 43176904
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
CID 161054765
CID 161054765
2-iodo-5-nitrobenzoic acid
CID 3848745
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid?
The IUPAC name of 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid (CID 87533426) is 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1SOSc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid?
The InChIKey is VHNPTPBUJPFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O9S2/c17-13(18)9-5-7(15(21)22)1-3-11(9)26-25-27-12-4-2-8(16(23)24)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid?
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid has a molecular weight of 412.36 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 87533426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).