1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid

C17H17F5INO6S — CID 164728242

IUPAC1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESO=C(Nc1ccc(I)cc1)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H17F5INO6S/c18-16(19,20)15(17(21,22)31(27,28)29)30-14(26)12-4-2-1-3-11(12)13(25)24-10-7-5-9(23)6-8-10/h5-8,11-12,15H,1-4H2,(H,24,25)(H,27,28,29)
InChIKeyLIVSUUSLWCBMSH-UHFFFAOYSA-N
MW585.29 g/mol
LogP3.99
Rot. Bonds6

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

1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 164728242) has the molecular formula C17H17F5INO6S and a molecular weight of 585.29 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID164728242
Molecular FormulaC17H17F5INO6S
Molecular Weight585.29 g/mol
Exact Mass584.97
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESO=C(Nc1ccc(I)cc1)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H17F5INO6S/c18-16(19,20)15(17(21,22)31(27,28)29)30-14(26)12-4-2-1-3-11(12)13(25)24-10-7-5-9(23)6-8-10/h5-8,11-12,15H,1-4H2,(H,24,25)(H,27,28,29)
InChIKeyLIVSUUSLWCBMSH-UHFFFAOYSA-N
XLogP3.99
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.29
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 88902024
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid
CID 146605607
1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 161462840
1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 129070545
2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 121311778
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40976557
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
1-[(2-cyclopropylcyclohexanecarbonyl)amino]-4-fluorosulfonyloxybenzene
CID 166417194
N-(4-iodophenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79600560

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 164728242) is 1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is O=C(Nc1ccc(I)cc1)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is LIVSUUSLWCBMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5INO6S/c18-16(19,20)15(17(21,22)31(27,28)29)30-14(26)12-4-2-1-3-11(12)13(25)24-10-7-5-9(23)6-8-10/h5-8,11-12,15H,1-4H2,(H,24,25)(H,27,28,29).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 585.29 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 164728242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).