2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane

C22H30O4S4 — CID 160722778

IUPAC2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
SMILESC.C.O=C(O)c1ccccc1SSCCCCCCSSc1ccccc1C(=O)O
InChIInChI=1S/C20H22O4S4.2CH4/c21-19(22)15-9-3-5-11-17(15)27-25-13-7-1-2-8-14-26-28-18-12-6-4-10-16(18)20(23)24;;/h3-6,9-12H,1-2,7-8,13-14H2,(H,21,22)(H,23,24);2*1H4
InChIKeyRTHYAEIBCQUBMK-UHFFFAOYSA-N
MW486.75 g/mol
LogP8.10
Rot. Bonds13

About 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane

2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane (PubChem CID 160722778) has the molecular formula C22H30O4S4 and a molecular weight of 486.75 g/mol. Its IUPAC name is 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane.

Molecular Properties

Compound Name2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
PubChem CID160722778
Molecular FormulaC22H30O4S4
Molecular Weight486.75 g/mol
Exact Mass486.10
IUPAC Name2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
SMILESC.C.O=C(O)c1ccccc1SSCCCCCCSSc1ccccc1C(=O)O
InChIInChI=1S/C20H22O4S4.2CH4/c21-19(22)15-9-3-5-11-17(15)27-25-13-7-1-2-8-14-26-28-18-12-6-4-10-16(18)20(23)24;;/h3-6,9-12H,1-2,7-8,13-14H2,(H,21,22)(H,23,24);2*1H4
InChIKeyRTHYAEIBCQUBMK-UHFFFAOYSA-N
XLogP8.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
CID 175915427
2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid
CID 54497585
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
CID 12716629
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane?
The IUPAC name of 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane (CID 160722778) is 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane.
What is the SMILES notation for 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane?
The canonical SMILES for 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane is C.C.O=C(O)c1ccccc1SSCCCCCCSSc1ccccc1C(=O)O.
What is the InChIKey of 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane?
The InChIKey is RTHYAEIBCQUBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S4.2CH4/c21-19(22)15-9-3-5-11-17(15)27-25-13-7-1-2-8-14-26-28-18-12-6-4-10-16(18)20(23)24;;/h3-6,9-12H,1-2,7-8,13-14H2,(H,21,22)(H,23,24);2*1H4.
What are the key properties of 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane?
2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane has a molecular weight of 486.75 g/mol, XLogP of 8.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane is sourced from PubChem (CID 160722778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).