4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid

C14H11Br2NO2S — CID 102765952

IUPAC4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
SMILESNc1ccc(SCc2ccc(C(=O)O)cc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2NO2S/c15-11-5-8(14(18)19)1-2-9(11)7-20-13-4-3-10(17)6-12(13)16/h1-6H,7,17H2,(H,18,19)
InChIKeyHZENZAVOPSXASW-UHFFFAOYSA-N
MW417.12 g/mol
LogP4.78
Rot. Bonds4

About 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid

4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid (PubChem CID 102765952) has the molecular formula C14H11Br2NO2S and a molecular weight of 417.12 g/mol. Its IUPAC name is 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid.

Molecular Properties

Compound Name4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
PubChem CID102765952
Molecular FormulaC14H11Br2NO2S
Molecular Weight417.12 g/mol
Exact Mass414.89
IUPAC Name4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
SMILESNc1ccc(SCc2ccc(C(=O)O)cc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2NO2S/c15-11-5-8(14(18)19)1-2-9(11)7-20-13-4-3-10(17)6-12(13)16/h1-6H,7,17H2,(H,18,19)
InChIKeyHZENZAVOPSXASW-UHFFFAOYSA-N
XLogP4.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.12
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903581
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 107770164
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid?
The IUPAC name of 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid (CID 102765952) is 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid.
What is the SMILES notation for 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid?
The canonical SMILES for 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid is Nc1ccc(SCc2ccc(C(=O)O)cc2Br)c(Br)c1.
What is the InChIKey of 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid?
The InChIKey is HZENZAVOPSXASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO2S/c15-11-5-8(14(18)19)1-2-9(11)7-20-13-4-3-10(17)6-12(13)16/h1-6H,7,17H2,(H,18,19).
What are the key properties of 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid?
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid has a molecular weight of 417.12 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid is sourced from PubChem (CID 102765952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).