2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate

C23H22I3O5S- — CID 153471736

IUPAC2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])cc1C1CCCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C23H23I3O5S/c24-15-9-18(22(26)19(25)10-15)23(27)31-20-11-17(14-7-3-4-8-14)21(32(28,29)30)12-16(20)13-5-1-2-6-13/h9-14H,1-8H2,(H,28,29,30)/p-1
InChIKeyVCDUXNSOQNORKL-UHFFFAOYSA-M
MW791.20 g/mol
LogP6.94
Rot. Bonds5

About 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate

2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate (PubChem CID 153471736) has the molecular formula C23H22I3O5S- and a molecular weight of 791.20 g/mol. Its IUPAC name is 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
PubChem CID153471736
Molecular FormulaC23H22I3O5S-
Molecular Weight791.20 g/mol
Exact Mass790.83
IUPAC Name2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])cc1C1CCCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C23H23I3O5S/c24-15-9-18(22(26)19(25)10-15)23(27)31-20-11-17(14-7-3-4-8-14)21(32(28,29)30)12-16(20)13-5-1-2-6-13/h9-14H,1-8H2,(H,28,29,30)/p-1
InChIKeyVCDUXNSOQNORKL-UHFFFAOYSA-M
XLogP6.94
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.20
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate (CID 153471736) is 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate is O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])cc1C1CCCC1)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The InChIKey is VCDUXNSOQNORKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23I3O5S/c24-15-9-18(22(26)19(25)10-15)23(27)31-20-11-17(14-7-3-4-8-14)21(32(28,29)30)12-16(20)13-5-1-2-6-13/h9-14H,1-8H2,(H,28,29,30)/p-1.
What are the key properties of 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate has a molecular weight of 791.20 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153471736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).