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

C27H44O4S2 — CID 18796014

IUPAC17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCSc1ccccc1SCCCC(=O)O
InChIInChI=1S/C27H44O4S2/c28-26(29)20-13-11-9-7-5-3-1-2-4-6-8-10-12-16-22-32-24-18-14-15-19-25(24)33-23-17-21-27(30)31/h14-15,18-19H,1-13,16-17,20-23H2,(H,28,29)(H,30,31)
InChIKeyQWAJNHPCWWTUBB-UHFFFAOYSA-N
MW496.78 g/mol
LogP8.67
Rot. Bonds23

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

17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid (PubChem CID 18796014) has the molecular formula C27H44O4S2 and a molecular weight of 496.78 g/mol. Its IUPAC name is 17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid.

Molecular Properties

Compound Name17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
PubChem CID18796014
Molecular FormulaC27H44O4S2
Molecular Weight496.78 g/mol
Exact Mass496.27
IUPAC Name17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCSc1ccccc1SCCCC(=O)O
InChIInChI=1S/C27H44O4S2/c28-26(29)20-13-11-9-7-5-3-1-2-4-6-8-10-12-16-22-32-24-18-14-15-19-25(24)33-23-17-21-27(30)31/h14-15,18-19H,1-13,16-17,20-23H2,(H,28,29)(H,30,31)
InChIKeyQWAJNHPCWWTUBB-UHFFFAOYSA-N
XLogP8.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 58.67
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

10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
11-phenylsulfanylundecanoic acid
CID 4109674
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
CID 18795828
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
CID 18795778
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
CID 18795733
12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
CID 57170001
9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid
CID 18795877
4-[(2-oxo-1H-quinolin-3-yl)sulfanyl]butanoic acid
CID 19046720
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426

Frequently Asked Questions

What is the IUPAC name of 17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid?
The IUPAC name of 17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid (CID 18796014) is 17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid.
What is the SMILES notation for 17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid?
The canonical SMILES for 17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCSc1ccccc1SCCCC(=O)O.
What is the InChIKey of 17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid?
The InChIKey is QWAJNHPCWWTUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4S2/c28-26(29)20-13-11-9-7-5-3-1-2-4-6-8-10-12-16-22-32-24-18-14-15-19-25(24)33-23-17-21-27(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-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid?
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid has a molecular weight of 496.78 g/mol, XLogP of 8.67, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid is sourced from PubChem (CID 18796014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).