2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid

C14H10BrNO4S — CID 60791994

IUPAC2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H10BrNO4S/c15-12-7-10(16(19)20)6-5-9(12)8-21-13-4-2-1-3-11(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyLBRCQEOTTQHLIL-UHFFFAOYSA-N
MW368.21 g/mol
LogP4.35
Rot. Bonds5

About 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid

2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid (PubChem CID 60791994) has the molecular formula C14H10BrNO4S and a molecular weight of 368.21 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
PubChem CID60791994
Molecular FormulaC14H10BrNO4S
Molecular Weight368.21 g/mol
Exact Mass366.95
IUPAC Name2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H10BrNO4S/c15-12-7-10(16(19)20)6-5-9(12)8-21-13-4-2-1-3-11(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyLBRCQEOTTQHLIL-UHFFFAOYSA-N
XLogP4.35
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 54.35
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-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943003
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
CID 113470923
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium
CID 87899109
2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 82805071
2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
CID 2807540
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid (CID 60791994) is 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid?
The InChIKey is LBRCQEOTTQHLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4S/c15-12-7-10(16(19)20)6-5-9(12)8-21-13-4-2-1-3-11(13)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid?
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid has a molecular weight of 368.21 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 60791994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).