3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid

C18H20F3IO7S — CID 134237603

IUPAC3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESC1CC(CCC1C(=O)OCC2=CC=C(C=C2)I)C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C18H20F3IO7S/c19-18(20,21)15(10-30(25,26)27)29-17(24)13-5-3-12(4-6-13)16(23)28-9-11-1-7-14(22)8-2-11/h1-2,7-8,12-13,15H,3-6,9-10H2,(H,25,26,27)
InChIKeyWYJZUMXWMLKMFH-UHFFFAOYSA-N
MW564.30 g/mol
LogP3.40
Rot. Bonds9

About 3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid

3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 134237603) has the molecular formula C18H20F3IO7S and a molecular weight of 564.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID134237603
Molecular FormulaC18H20F3IO7S
Molecular Weight564.30 g/mol
Exact Mass563.99
IUPAC Name3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESC1CC(CCC1C(=O)OCC2=CC=C(C=C2)I)C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C18H20F3IO7S/c19-18(20,21)15(10-30(25,26)27)29-17(24)13-5-3-12(4-6-13)16(23)28-9-11-1-7-14(22)8-2-11/h1-2,7-8,12-13,15H,3-6,9-10H2,(H,25,26,27)
InChIKeyWYJZUMXWMLKMFH-UHFFFAOYSA-N
XLogP3.40
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity692

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 134237603) is 3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is C1CC(CCC1C(=O)OCC2=CC=C(C=C2)I)C(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is WYJZUMXWMLKMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3IO7S/c19-18(20,21)15(10-30(25,26)27)29-17(24)13-5-3-12(4-6-13)16(23)28-9-11-1-7-14(22)8-2-11/h1-2,7-8,12-13,15H,3-6,9-10H2,(H,25,26,27).
What are the key properties of 3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 564.30 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-Trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).