2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid

C26H16Br2N2O8S2 — CID 139195799

IUPAC2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Br)cc1.O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Br)cc1
InChIInChI=1S/2C13H8BrNO4S/c2*14-8-1-4-10(5-2-8)20-12-6-3-9(15(18)19)7-11(12)13(16)17/h2*1-7H,(H,16,17)
InChIKeyNXOCQSNCJPDUEZ-UHFFFAOYSA-N
MW708.36 g/mol
LogP8.41
Rot. Bonds8

About 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid

2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid (PubChem CID 139195799) has the molecular formula C26H16Br2N2O8S2 and a molecular weight of 708.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
PubChem CID139195799
Molecular FormulaC26H16Br2N2O8S2
Molecular Weight708.36 g/mol
Exact Mass705.87
IUPAC Name2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Br)cc1.O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Br)cc1
InChIInChI=1S/2C13H8BrNO4S/c2*14-8-1-4-10(5-2-8)20-12-6-3-9(15(18)19)7-11(12)13(16)17/h2*1-7H,(H,16,17)
InChIKeyNXOCQSNCJPDUEZ-UHFFFAOYSA-N
XLogP8.41
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.36
LogP ≤ 58.41
H-Bond Donors ≤ 52
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

2-(4-bromophenyl)sulfanyl-4-nitroaniline
CID 71505418
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
CID 62409161

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid (CID 139195799) is 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Br)cc1.O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid?
The InChIKey is NXOCQSNCJPDUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8BrNO4S/c2*14-8-1-4-10(5-2-8)20-12-6-3-9(15(18)19)7-11(12)13(16)17/h2*1-7H,(H,16,17).
What are the key properties of 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid?
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid has a molecular weight of 708.36 g/mol, XLogP of 8.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 139195799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).