2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate

C68H50F9I14O31S3-3 — CID 165082300

IUPAC2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate
SMILESCC(COC(=O)c1cc(I)cc(I)c1O)(COC(=O)c1cc(I)cc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1cc(I)cc(I)c1I)(COC(=O)c1cc(I)cc(I)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1cc(I)cc(I)c1O)(COC(=O)c1cc(I)cc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C23H17F3I6O9S.C23H19F3I4O11S.C22H17F3I4O11S/c2*1-2-22(21(35)41-16(23(24,25)26)7-42(36,37)38,8-39-19(33)12-3-10(27)5-14(29)17(12)31)9-40-20(34)13-4-11(28)6-15(30)18(13)32;1-21(20(34)40-15(22(23,24)25)6-41(35,36)37,7-38-18(32)11-2-9(26)4-13(28)16(11)30)8-39-19(33)12-3-10(27)5-14(29)17(12)31/h3-6,16H,2,7-9H2,1H3,(H,36,37,38);3-6,16,31-32H,2,7-9H2,1H3,(H,36,37,38);2-5,15,30-31H,6-8H2,1H3,(H,35,36,37)/p-3
InChIKeyVHYUXCGWHIFMAU-UHFFFAOYSA-K
MW3406.96 g/mol
LogP16.25
Rot. Bonds32

About 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate

2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate (PubChem CID 165082300) has the molecular formula C68H50F9I14O31S3-3 and a molecular weight of 3406.96 g/mol. Its IUPAC name is 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate
PubChem CID165082300
Molecular FormulaC68H50F9I14O31S3-3
Molecular Weight3406.96 g/mol
Exact Mass3405.80
IUPAC Name2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate
SMILESCC(COC(=O)c1cc(I)cc(I)c1O)(COC(=O)c1cc(I)cc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1cc(I)cc(I)c1I)(COC(=O)c1cc(I)cc(I)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1cc(I)cc(I)c1O)(COC(=O)c1cc(I)cc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C23H17F3I6O9S.C23H19F3I4O11S.C22H17F3I4O11S/c2*1-2-22(21(35)41-16(23(24,25)26)7-42(36,37)38,8-39-19(33)12-3-10(27)5-14(29)17(12)31)9-40-20(34)13-4-11(28)6-15(30)18(13)32;1-21(20(34)40-15(22(23,24)25)6-41(35,36)37,7-38-18(32)11-2-9(26)4-13(28)16(11)30)8-39-19(33)12-3-10(27)5-14(29)17(12)31/h3-6,16H,2,7-9H2,1H3,(H,36,37,38);3-6,16,31-32H,2,7-9H2,1H3,(H,36,37,38);2-5,15,30-31H,6-8H2,1H3,(H,35,36,37)/p-3
InChIKeyVHYUXCGWHIFMAU-UHFFFAOYSA-K
XLogP16.25
TPSA489.22 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds32
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003406.96
LogP ≤ 516.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate?
The IUPAC name of 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate (CID 165082300) is 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate is CC(COC(=O)c1cc(I)cc(I)c1O)(COC(=O)c1cc(I)cc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1cc(I)cc(I)c1I)(COC(=O)c1cc(I)cc(I)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1cc(I)cc(I)c1O)(COC(=O)c1cc(I)cc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.
What is the InChIKey of 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate?
The InChIKey is VHYUXCGWHIFMAU-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H17F3I6O9S.C23H19F3I4O11S.C22H17F3I4O11S/c2*1-2-22(21(35)41-16(23(24,25)26)7-42(36,37)38,8-39-19(33)12-3-10(27)5-14(29)17(12)31)9-40-20(34)13-4-11(28)6-15(30)18(13)32;1-21(20(34)40-15(22(23,24)25)6-41(35,36)37,7-38-18(32)11-2-9(26)4-13(28)16(11)30)8-39-19(33)12-3-10(27)5-14(29)17(12)31/h3-6,16H,2,7-9H2,1H3,(H,36,37,38);3-6,16,31-32H,2,7-9H2,1H3,(H,36,37,38);2-5,15,30-31H,6-8H2,1H3,(H,35,36,37)/p-3.
What are the key properties of 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate?
2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate has a molecular weight of 3406.96 g/mol, XLogP of 16.25, 32 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 165082300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).