3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid

C23H38O5S2 — CID 88608899

IUPAC3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCCc1ccccc1C(CC(=O)O)SCCS(=O)(=O)O
InChIInChI=1S/C23H38O5S2/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-16-21(20)22(19-23(24)25)29-17-18-30(26,27)28/h12-13,15-16,22H,2-11,14,17-19H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyDLDMUAUXWSJEGK-UHFFFAOYSA-N
MW458.69 g/mol
LogP6.29
Rot. Bonds18

About 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid

3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid (PubChem CID 88608899) has the molecular formula C23H38O5S2 and a molecular weight of 458.69 g/mol. Its IUPAC name is 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid
PubChem CID88608899
Molecular FormulaC23H38O5S2
Molecular Weight458.69 g/mol
Exact Mass458.22
IUPAC Name3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCCc1ccccc1C(CC(=O)O)SCCS(=O)(=O)O
InChIInChI=1S/C23H38O5S2/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-16-21(20)22(19-23(24)25)29-17-18-30(26,27)28/h12-13,15-16,22H,2-11,14,17-19H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyDLDMUAUXWSJEGK-UHFFFAOYSA-N
XLogP6.29
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(carboxymethylsulfanyl)-2-(2-octylphenyl)acetic acid
CID 19817968
sodium 2-decylbenzenesulfonic acid
CID 23072893
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
sodium;4-(2-hexadecylphenoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174919472
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
CID 15617473
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-docosylbenzenesulfonic acid
CID 14818387
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438

Frequently Asked Questions

What is the IUPAC name of 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid (CID 88608899) is 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid is CCCCCCCCCCCCc1ccccc1C(CC(=O)O)SCCS(=O)(=O)O.
What is the InChIKey of 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid?
The InChIKey is DLDMUAUXWSJEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5S2/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-16-21(20)22(19-23(24)25)29-17-18-30(26,27)28/h12-13,15-16,22H,2-11,14,17-19H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid?
3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid has a molecular weight of 458.69 g/mol, XLogP of 6.29, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid is sourced from PubChem (CID 88608899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).