2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid

C19H22O3S2 — CID 54497585

IUPAC2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCCCCOc1ccccc1S
InChIInChI=1S/C19H22O3S2/c20-19(21)15-9-3-6-12-18(15)24-14-8-2-1-7-13-22-16-10-4-5-11-17(16)23/h3-6,9-12,23H,1-2,7-8,13-14H2,(H,20,21)
InChIKeyYAFBYAPTARZQTC-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.41
Rot. Bonds10

About 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid

2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid (PubChem CID 54497585) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid
PubChem CID54497585
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCCCCOc1ccccc1S
InChIInChI=1S/C19H22O3S2/c20-19(21)15-9-3-6-12-18(15)24-14-8-2-1-7-13-22-16-10-4-5-11-17(16)23/h3-6,9-12,23H,1-2,7-8,13-14H2,(H,20,21)
InChIKeyYAFBYAPTARZQTC-UHFFFAOYSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 103408928
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CID 18795778
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 43238210
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
CID 160722778
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-(4-phenoxybutoxy)benzoic acid
CID 67413317

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid?
The IUPAC name of 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid (CID 54497585) is 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid?
The canonical SMILES for 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCCCCCOc1ccccc1S.
What is the InChIKey of 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid?
The InChIKey is YAFBYAPTARZQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S2/c20-19(21)15-9-3-6-12-18(15)24-14-8-2-1-7-13-22-16-10-4-5-11-17(16)23/h3-6,9-12,23H,1-2,7-8,13-14H2,(H,20,21).
What are the key properties of 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid?
2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid has a molecular weight of 362.52 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid is sourced from PubChem (CID 54497585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).