9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid

C19H28O5S — CID 18795778

IUPAC9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
SMILESO=C(O)CCCCCCCCSc1ccccc1OCCCC(=O)O
InChIInChI=1S/C19H28O5S/c20-18(21)12-5-3-1-2-4-8-15-25-17-11-7-6-10-16(17)24-14-9-13-19(22)23/h6-7,10-11H,1-5,8-9,12-15H2,(H,20,21)(H,22,23)
InChIKeyCZQGAVDTDXCVEX-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.84
Rot. Bonds15

About 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid

9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid (PubChem CID 18795778) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid.

Molecular Properties

Compound Name9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
PubChem CID18795778
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
SMILESO=C(O)CCCCCCCCSc1ccccc1OCCCC(=O)O
InChIInChI=1S/C19H28O5S/c20-18(21)12-5-3-1-2-4-8-15-25-17-11-7-6-10-16(17)24-14-9-13-19(22)23/h6-7,10-11H,1-5,8-9,12-15H2,(H,20,21)(H,22,23)
InChIKeyCZQGAVDTDXCVEX-UHFFFAOYSA-N
XLogP4.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.84
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

17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
CID 18795828
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
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid?
The IUPAC name of 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid (CID 18795778) is 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid.
What is the SMILES notation for 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid?
The canonical SMILES for 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid is O=C(O)CCCCCCCCSc1ccccc1OCCCC(=O)O.
What is the InChIKey of 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid?
The InChIKey is CZQGAVDTDXCVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5S/c20-18(21)12-5-3-1-2-4-8-15-25-17-11-7-6-10-16(17)24-14-9-13-19(22)23/h6-7,10-11H,1-5,8-9,12-15H2,(H,20,21)(H,22,23).
What are the key properties of 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid?
9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid has a molecular weight of 368.50 g/mol, XLogP of 4.84, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid is sourced from PubChem (CID 18795778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).