3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid

C11H13BrO4S — CID 171875227

IUPAC3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)C(O)CCS)c(Br)c1
InChIInChI=1S/C11H13BrO4S/c12-8-5-6(11(15)16)1-2-7(8)10(14)9(13)3-4-17/h1-2,5,9-10,13-14,17H,3-4H2,(H,15,16)
InChIKeyDRRLBGNQDHDBGM-UHFFFAOYSA-N
MW321.19 g/mol
LogP1.86
Rot. Bonds5

About 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid

3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid (PubChem CID 171875227) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid
PubChem CID171875227
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Name3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)C(O)CCS)c(Br)c1
InChIInChI=1S/C11H13BrO4S/c12-8-5-6(11(15)16)1-2-7(8)10(14)9(13)3-4-17/h1-2,5,9-10,13-14,17H,3-4H2,(H,15,16)
InChIKeyDRRLBGNQDHDBGM-UHFFFAOYSA-N
XLogP1.86
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
CID 171877032
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
CID 171894740

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid?
The IUPAC name of 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid (CID 171875227) is 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid is O=C(O)c1ccc(C(O)C(O)CCS)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid?
The InChIKey is DRRLBGNQDHDBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c12-8-5-6(11(15)16)1-2-7(8)10(14)9(13)3-4-17/h1-2,5,9-10,13-14,17H,3-4H2,(H,15,16).
What are the key properties of 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid?
3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid has a molecular weight of 321.19 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid is sourced from PubChem (CID 171875227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).