2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid

C28H44O5S2 — CID 88672527

IUPAC2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid
SMILESCCCCCCCCCCCCc1ccccc1C(SCCC)C(CCC(C(=O)O)C(=O)O)=S=O
InChIInChI=1S/C28H44O5S2/c1-3-5-6-7-8-9-10-11-12-13-16-22-17-14-15-18-23(22)26(34-21-4-2)25(35-33)20-19-24(27(29)30)28(31)32/h14-15,17-18,24,26H,3-13,16,19-21H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyOYSBKXGSVCWGIX-UHFFFAOYSA-N
MW524.79 g/mol
LogP7.29
Rot. Bonds21

About 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid

2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid (PubChem CID 88672527) has the molecular formula C28H44O5S2 and a molecular weight of 524.79 g/mol. Its IUPAC name is 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid
PubChem CID88672527
Molecular FormulaC28H44O5S2
Molecular Weight524.79 g/mol
Exact Mass524.26
IUPAC Name2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid
SMILESCCCCCCCCCCCCc1ccccc1C(SCCC)C(CCC(C(=O)O)C(=O)O)=S=O
InChIInChI=1S/C28H44O5S2/c1-3-5-6-7-8-9-10-11-12-13-16-22-17-14-15-18-23(22)26(34-21-4-2)25(35-33)20-19-24(27(29)30)28(31)32/h14-15,17-18,24,26H,3-13,16,19-21H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyOYSBKXGSVCWGIX-UHFFFAOYSA-N
XLogP7.29
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(carboxymethylsulfanyl)-2-(2-octylphenyl)acetic acid
CID 19817968
3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
CID 15617473
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-[2-(4-carboxybutyl)phenyl]pentanoic acid
CID 139936646
methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
CID 15617465
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
carbonic acid;bis(2-nonylphenol)
CID 69221300
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid
CID 88608899
[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67178814
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid?
The IUPAC name of 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid (CID 88672527) is 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid.
What is the SMILES notation for 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid?
The canonical SMILES for 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid is CCCCCCCCCCCCc1ccccc1C(SCCC)C(CCC(C(=O)O)C(=O)O)=S=O.
What is the InChIKey of 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid?
The InChIKey is OYSBKXGSVCWGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O5S2/c1-3-5-6-7-8-9-10-11-12-13-16-22-17-14-15-18-23(22)26(34-21-4-2)25(35-33)20-19-24(27(29)30)28(31)32/h14-15,17-18,24,26H,3-13,16,19-21H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid?
2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid has a molecular weight of 524.79 g/mol, XLogP of 7.29, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid is sourced from PubChem (CID 88672527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).