3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid

C24H37BrO5S2 — CID 14097587

IUPAC3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCOc1ccc(Br)cc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H37BrO5S2/c1-2-3-4-5-6-7-8-9-10-15-30-21-12-11-19(25)18-20(21)24(31-16-13-22(26)27)32-17-14-23(28)29/h11-12,18,24H,2-10,13-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyQXRHBPIFLPGMQO-UHFFFAOYSA-N
MW549.59 g/mol
LogP7.77
Rot. Bonds20

About 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid

3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid (PubChem CID 14097587) has the molecular formula C24H37BrO5S2 and a molecular weight of 549.59 g/mol. Its IUPAC name is 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
PubChem CID14097587
Molecular FormulaC24H37BrO5S2
Molecular Weight549.59 g/mol
Exact Mass548.13
IUPAC Name3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCOc1ccc(Br)cc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H37BrO5S2/c1-2-3-4-5-6-7-8-9-10-15-30-21-12-11-19(25)18-20(21)24(31-16-13-22(26)27)32-17-14-23(28)29/h11-12,18,24H,2-10,13-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyQXRHBPIFLPGMQO-UHFFFAOYSA-N
XLogP7.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-Carboxyethylsulfanyl-(2-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097575
3-[2-Carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097579
3-[2-Carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097580
3-[2-Carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097586
3-[2-Carboxyethylsulfanyl-(3-tridecoxyphenyl)methyl]sulfanylpropanoic acid
CID 44281963
3-[2-Carboxyethylsulfanyl-(2-nonoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097576
3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid
CID 14097577
3-[2-Carboxyethylsulfanyl-[2-(3-cyclohexylpropoxy)phenyl]methyl]sulfanylpropanoic acid
CID 44282414
3-[2-Carboxyethylsulfanyl-[2-(6-phenylhexoxy)phenyl]methyl]sulfanylpropanoic acid
CID 14835275
3-[1-(2-Carboxyethylsulfanyl)-1-(2-undecoxyphenyl)ethyl]sulfanylpropanoic acid
CID 14835291
2-[Carboxymethylsulfanyl-(2-ethoxyphenyl)methyl]sulfanylacetic acid
CID 243919
3-[2-Carboxyethylsulfanyl-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]sulfanylpropanoic acid
CID 44282065

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid (CID 14097587) is 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid is CCCCCCCCCCCOc1ccc(Br)cc1C(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
The InChIKey is QXRHBPIFLPGMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrO5S2/c1-2-3-4-5-6-7-8-9-10-15-30-21-12-11-19(25)18-20(21)24(31-16-13-22(26)27)32-17-14-23(28)29/h11-12,18,24H,2-10,13-17H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid has a molecular weight of 549.59 g/mol, XLogP of 7.77, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).