2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid

C26H28IO5S2- — CID 163420496

IUPAC2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCC([I-]S(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H28IO5S2/c28-26(32-18-19-33(29,30)31)21-16-17-22(20-21)27-34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,21-22H,16-20H2,(H,29,30,31)/q-1
InChIKeyPOXUDRCARVSJMN-UHFFFAOYSA-N
MW611.54 g/mol
LogP2.57
Rot. Bonds9

About 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid

2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid (PubChem CID 163420496) has the molecular formula C26H28IO5S2- and a molecular weight of 611.54 g/mol. Its IUPAC name is 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid
PubChem CID163420496
Molecular FormulaC26H28IO5S2-
Molecular Weight611.54 g/mol
Exact Mass611.04
IUPAC Name2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCC([I-]S(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H28IO5S2/c28-26(32-18-19-33(29,30)31)21-16-17-22(20-21)27-34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,21-22H,16-20H2,(H,29,30,31)/q-1
InChIKeyPOXUDRCARVSJMN-UHFFFAOYSA-N
XLogP2.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2-(9H-fluorene-9-carbonyloxy)ethanesulfonic acid
CID 121308516
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 165071761
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
2-(cyclopent-2-ene-1-carbonyloxy)ethanesulfonic acid
CID 121308555
2-(2-oxooxolane-3-carbonyl)oxyethanesulfonic acid
CID 163626928
2-(2-anilinoacetyl)oxyethanesulfonic acid
CID 129061862
trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate
CID 71662921
4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate
CID 77177493

Frequently Asked Questions

What is the IUPAC name of 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid (CID 163420496) is 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)C1CCC([I-]S(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid?
The InChIKey is POXUDRCARVSJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28IO5S2/c28-26(32-18-19-33(29,30)31)21-16-17-22(20-21)27-34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,21-22H,16-20H2,(H,29,30,31)/q-1.
What are the key properties of 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid?
2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid has a molecular weight of 611.54 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 163420496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).