2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid

C13H8BrNO4S — CID 610867

IUPAC2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Sc1ccccc1Br
InChIInChI=1S/C13H8BrNO4S/c14-9-5-1-2-7-11(9)20-12-8(13(16)17)4-3-6-10(12)15(18)19/h1-7H,(H,16,17)
InChIKeyUKCABJNYEZCFRM-UHFFFAOYSA-N
MW354.18 g/mol
LogP4.21
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid

2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid (PubChem CID 610867) has the molecular formula C13H8BrNO4S and a molecular weight of 354.18 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
PubChem CID610867
Molecular FormulaC13H8BrNO4S
Molecular Weight354.18 g/mol
Exact Mass352.94
IUPAC Name2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Sc1ccccc1Br
InChIInChI=1S/C13H8BrNO4S/c14-9-5-1-2-7-11(9)20-12-8(13(16)17)4-3-6-10(12)15(18)19/h1-7H,(H,16,17)
InChIKeyUKCABJNYEZCFRM-UHFFFAOYSA-N
XLogP4.21
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid
CID 50852656
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid
CID 115932586
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
benzene;2-nitrobenzoic acid
CID 19891435
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
2-[(3-chloro-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932605
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 1280566
2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 61229419

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid (CID 610867) is 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid?
The InChIKey is UKCABJNYEZCFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO4S/c14-9-5-1-2-7-11(9)20-12-8(13(16)17)4-3-6-10(12)15(18)19/h1-7H,(H,16,17).
What are the key properties of 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid?
2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid has a molecular weight of 354.18 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid is sourced from PubChem (CID 610867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).