17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid

C27H44O5S — CID 18795828

IUPAC17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCSc1ccccc1OCCCC(=O)O
InChIInChI=1S/C27H44O5S/c28-26(29)20-13-11-9-7-5-3-1-2-4-6-8-10-12-16-23-33-25-19-15-14-18-24(25)32-22-17-21-27(30)31/h14-15,18-19H,1-13,16-17,20-23H2,(H,28,29)(H,30,31)
InChIKeyDYBUVKXIDMERAD-UHFFFAOYSA-N
MW480.71 g/mol
LogP7.96
Rot. Bonds23

About 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid

17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid (PubChem CID 18795828) has the molecular formula C27H44O5S and a molecular weight of 480.71 g/mol. Its IUPAC name is 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid.

Molecular Properties

Compound Name17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
PubChem CID18795828
Molecular FormulaC27H44O5S
Molecular Weight480.71 g/mol
Exact Mass480.29
IUPAC Name17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCSc1ccccc1OCCCC(=O)O
InChIInChI=1S/C27H44O5S/c28-26(29)20-13-11-9-7-5-3-1-2-4-6-8-10-12-16-23-33-25-19-15-14-18-24(25)32-22-17-21-27(30)31/h14-15,18-19H,1-13,16-17,20-23H2,(H,28,29)(H,30,31)
InChIKeyDYBUVKXIDMERAD-UHFFFAOYSA-N
XLogP7.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
CID 18795778
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
11-phenylsulfanylundecanoic acid
CID 4109674
2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid
CID 54497585
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
7-(2-methylphenoxy)heptanoic acid
CID 92930643
7-(2-bromophenoxy)heptanoic acid
CID 39423766
4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 159319710
2-(3-carboxypropoxy)benzoic acid
CID 14661645
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732

Frequently Asked Questions

What is the IUPAC name of 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid?
The IUPAC name of 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid (CID 18795828) is 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid.
What is the SMILES notation for 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid?
The canonical SMILES for 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCSc1ccccc1OCCCC(=O)O.
What is the InChIKey of 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid?
The InChIKey is DYBUVKXIDMERAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5S/c28-26(29)20-13-11-9-7-5-3-1-2-4-6-8-10-12-16-23-33-25-19-15-14-18-24(25)32-22-17-21-27(30)31/h14-15,18-19H,1-13,16-17,20-23H2,(H,28,29)(H,30,31).
What are the key properties of 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid?
17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid has a molecular weight of 480.71 g/mol, XLogP of 7.96, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid is sourced from PubChem (CID 18795828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).