2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate

C28H21F2I2O9S- — CID 176755630

IUPAC2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(Oc1c(I)cc(I)cc1C(=O)OCC(F)(F)S(=O)(=O)[O-])c1ccccc1C(=O)OC1(c2ccccc2)CCCC1
InChIInChI=1S/C28H22F2I2O9S/c29-28(30,42(36,37)38)16-39-24(33)21-14-18(31)15-22(32)23(21)40-25(34)19-10-4-5-11-20(19)26(35)41-27(12-6-7-13-27)17-8-2-1-3-9-17/h1-5,8-11,14-15H,6-7,12-13,16H2,(H,36,37,38)/p-1
InChIKeyZSYZSUHLXWHLNM-UHFFFAOYSA-M
MW825.34 g/mol
LogP6.04
Rot. Bonds9

About 2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate

2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 176755630) has the molecular formula C28H21F2I2O9S- and a molecular weight of 825.34 g/mol. Its IUPAC name is 2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID176755630
Molecular FormulaC28H21F2I2O9S-
Molecular Weight825.34 g/mol
Exact Mass824.90
IUPAC Name2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(Oc1c(I)cc(I)cc1C(=O)OCC(F)(F)S(=O)(=O)[O-])c1ccccc1C(=O)OC1(c2ccccc2)CCCC1
InChIInChI=1S/C28H22F2I2O9S/c29-28(30,42(36,37)38)16-39-24(33)21-14-18(31)15-22(32)23(21)40-25(34)19-10-4-5-11-20(19)26(35)41-27(12-6-7-13-27)17-8-2-1-3-9-17/h1-5,8-11,14-15H,6-7,12-13,16H2,(H,36,37,38)/p-1
InChIKeyZSYZSUHLXWHLNM-UHFFFAOYSA-M
XLogP6.04
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.34
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate (CID 176755630) is 2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate is O=C(Oc1c(I)cc(I)cc1C(=O)OCC(F)(F)S(=O)(=O)[O-])c1ccccc1C(=O)OC1(c2ccccc2)CCCC1.
What is the InChIKey of 2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is ZSYZSUHLXWHLNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H22F2I2O9S/c29-28(30,42(36,37)38)16-39-24(33)21-14-18(31)15-22(32)23(21)40-25(34)19-10-4-5-11-20(19)26(35)41-27(12-6-7-13-27)17-8-2-1-3-9-17/h1-5,8-11,14-15H,6-7,12-13,16H2,(H,36,37,38)/p-1.
What are the key properties of 2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate?
2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 825.34 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 176755630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).