2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid

C17H21IO7S — CID 134237629

IUPAC2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCC(C(=O)OCc2ccc(I)cc2)CC1
InChIInChI=1S/C17H21IO7S/c18-15-7-1-12(2-8-15)11-25-17(20)14-5-3-13(4-6-14)16(19)24-9-10-26(21,22)23/h1-2,7-8,13-14H,3-6,9-11H2,(H,21,22,23)
InChIKeyQYSAQUNNKLLXCA-UHFFFAOYSA-N
MW496.32 g/mol
LogP2.57
Rot. Bonds7

About 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid

2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid (PubChem CID 134237629) has the molecular formula C17H21IO7S and a molecular weight of 496.32 g/mol. Its IUPAC name is 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid
PubChem CID134237629
Molecular FormulaC17H21IO7S
Molecular Weight496.32 g/mol
Exact Mass496.01
IUPAC Name2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCC(C(=O)OCc2ccc(I)cc2)CC1
InChIInChI=1S/C17H21IO7S/c18-15-7-1-12(2-8-15)11-25-17(20)14-5-3-13(4-6-14)16(19)24-9-10-26(21,22)23/h1-2,7-8,13-14H,3-6,9-11H2,(H,21,22,23)
InChIKeyQYSAQUNNKLLXCA-UHFFFAOYSA-N
XLogP2.57
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid (CID 134237629) is 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)C1CCC(C(=O)OCc2ccc(I)cc2)CC1.
What is the InChIKey of 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid?
The InChIKey is QYSAQUNNKLLXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IO7S/c18-15-7-1-12(2-8-15)11-25-17(20)14-5-3-13(4-6-14)16(19)24-9-10-26(21,22)23/h1-2,7-8,13-14H,3-6,9-11H2,(H,21,22,23).
What are the key properties of 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid?
2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid has a molecular weight of 496.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 134237629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).