1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid

C18H19F2I2NO8S — CID 161462840

IUPAC1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1CCCCC1C(=O)NC(=O)c1cc(I)cc(I)c1O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H19F2I2NO8S/c1-8(18(19,20)32(28,29)30)31-17(27)11-5-3-2-4-10(11)15(25)23-16(26)12-6-9(21)7-13(22)14(12)24/h6-8,10-11,24H,2-5H2,1H3,(H,23,25,26)(H,28,29,30)
InChIKeyMLLKSWVBHNLNRR-UHFFFAOYSA-N
MW701.22 g/mol
LogP3.08
Rot. Bonds6

About 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 161462840) has the molecular formula C18H19F2I2NO8S and a molecular weight of 701.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID161462840
Molecular FormulaC18H19F2I2NO8S
Molecular Weight701.22 g/mol
Exact Mass700.89
IUPAC Name1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1CCCCC1C(=O)NC(=O)c1cc(I)cc(I)c1O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H19F2I2NO8S/c1-8(18(19,20)32(28,29)30)31-17(27)11-5-3-2-4-10(11)15(25)23-16(26)12-6-9(21)7-13(22)14(12)24/h6-8,10-11,24H,2-5H2,1H3,(H,23,25,26)(H,28,29,30)
InChIKeyMLLKSWVBHNLNRR-UHFFFAOYSA-N
XLogP3.08
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.22
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 161462840) is 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is CC(OC(=O)C1CCCCC1C(=O)NC(=O)c1cc(I)cc(I)c1O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is MLLKSWVBHNLNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2I2NO8S/c1-8(18(19,20)32(28,29)30)31-17(27)11-5-3-2-4-10(11)15(25)23-16(26)12-6-9(21)7-13(22)14(12)24/h6-8,10-11,24H,2-5H2,1H3,(H,23,25,26)(H,28,29,30).
What are the key properties of 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 701.22 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 161462840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).