4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate

C28H18I3O9S- — CID 177131176

IUPAC4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate
SMILESC#CC1(OC(=O)c2ccc(C(=O)Oc3ccc(I)cc3)c(C(=O)Oc3cc(I)c(S(=O)(=O)[O-])c(I)c3)c2)CCCC1
InChIInChI=1S/C28H19I3O9S/c1-2-28(11-3-4-12-28)40-25(32)16-5-10-20(26(33)38-18-8-6-17(29)7-9-18)21(13-16)27(34)39-19-14-22(30)24(23(31)15-19)41(35,36)37/h1,5-10,13-15H,3-4,11-12H2,(H,35,36,37)/p-1
InChIKeyNENTYRIFXYKRNK-UHFFFAOYSA-M
MW911.22 g/mol
LogP5.95
Rot. Bonds7

About 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate

4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate (PubChem CID 177131176) has the molecular formula C28H18I3O9S- and a molecular weight of 911.22 g/mol. Its IUPAC name is 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate.

Molecular Properties

Compound Name4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate
PubChem CID177131176
Molecular FormulaC28H18I3O9S-
Molecular Weight911.22 g/mol
Exact Mass910.78
IUPAC Name4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate
SMILESC#CC1(OC(=O)c2ccc(C(=O)Oc3ccc(I)cc3)c(C(=O)Oc3cc(I)c(S(=O)(=O)[O-])c(I)c3)c2)CCCC1
InChIInChI=1S/C28H19I3O9S/c1-2-28(11-3-4-12-28)40-25(32)16-5-10-20(26(33)38-18-8-6-17(29)7-9-18)21(13-16)27(34)39-19-14-22(30)24(23(31)15-19)41(35,36)37/h1,5-10,13-15H,3-4,11-12H2,(H,35,36,37)/p-1
InChIKeyNENTYRIFXYKRNK-UHFFFAOYSA-M
XLogP5.95
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.22
LogP ≤ 55.95
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-6-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131748
4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131562
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623
4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate
CID 177131460
2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid
CID 177131914
2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131250
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate
CID 177131544
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate?
The IUPAC name of 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate (CID 177131176) is 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate.
What is the SMILES notation for 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate?
The canonical SMILES for 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate is C#CC1(OC(=O)c2ccc(C(=O)Oc3ccc(I)cc3)c(C(=O)Oc3cc(I)c(S(=O)(=O)[O-])c(I)c3)c2)CCCC1.
What is the InChIKey of 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate?
The InChIKey is NENTYRIFXYKRNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H19I3O9S/c1-2-28(11-3-4-12-28)40-25(32)16-5-10-20(26(33)38-18-8-6-17(29)7-9-18)21(13-16)27(34)39-19-14-22(30)24(23(31)15-19)41(35,36)37/h1,5-10,13-15H,3-4,11-12H2,(H,35,36,37)/p-1.
What are the key properties of 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate?
4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate has a molecular weight of 911.22 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-ethynylcyclopentyl)oxycarbonyl-2-(4-iodophenoxy)carbonylbenzoyl]oxy-2,6-diiodobenzenesulfonate is sourced from PubChem (CID 177131176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).