2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid

C13H7BrClNO4S — CID 104835519

IUPAC2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cc(Sc2cccc(Cl)c2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H7BrClNO4S/c14-9-5-4-7(6-8(9)13(17)18)21-11-3-1-2-10(15)12(11)16(19)20/h1-6H,(H,17,18)
InChIKeyLZZJVJCOJVZEQD-UHFFFAOYSA-N
MW388.63 g/mol
LogP4.86
Rot. Bonds4

About 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid

2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid (PubChem CID 104835519) has the molecular formula C13H7BrClNO4S and a molecular weight of 388.63 g/mol. Its IUPAC name is 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid
PubChem CID104835519
Molecular FormulaC13H7BrClNO4S
Molecular Weight388.63 g/mol
Exact Mass386.90
IUPAC Name2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cc(Sc2cccc(Cl)c2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H7BrClNO4S/c14-9-5-4-7(6-8(9)13(17)18)21-11-3-1-2-10(15)12(11)16(19)20/h1-6H,(H,17,18)
InChIKeyLZZJVJCOJVZEQD-UHFFFAOYSA-N
XLogP4.86
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.63
LogP ≤ 54.86
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

5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 104835507
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
CID 104835497
2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 114888813
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
CID 104839490
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid (CID 104835519) is 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid is O=C(O)c1cc(Sc2cccc(Cl)c2[N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is LZZJVJCOJVZEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO4S/c14-9-5-4-7(6-8(9)13(17)18)21-11-3-1-2-10(15)12(11)16(19)20/h1-6H,(H,17,18).
What are the key properties of 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid?
2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 388.63 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 104835519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).