2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid

C18H17I4NO8S — CID 159955661

IUPAC2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid
SMILESO=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)NC1CC2CC1CC2C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C18H17I4NO8S/c19-12-10(11(17(25)26)13(20)15(22)14(12)21)16(24)23-9-5-6-3-7(9)4-8(6)18(27)31-1-2-32(28,29)30/h6-9H,1-5H2,(H,23,24)(H,25,26)(H,28,29,30)
InChIKeyVBZWSCAUDVDEDE-UHFFFAOYSA-N
MW915.02 g/mol
LogP3.38
Rot. Bonds7

About 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid

2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid (PubChem CID 159955661) has the molecular formula C18H17I4NO8S and a molecular weight of 915.02 g/mol. Its IUPAC name is 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid
PubChem CID159955661
Molecular FormulaC18H17I4NO8S
Molecular Weight915.02 g/mol
Exact Mass914.69
IUPAC Name2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid
SMILESO=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)NC1CC2CC1CC2C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C18H17I4NO8S/c19-12-10(11(17(25)26)13(20)15(22)14(12)21)16(24)23-9-5-6-3-7(9)4-8(6)18(27)31-1-2-32(28,29)30/h6-9H,1-5H2,(H,23,24)(H,25,26)(H,28,29,30)
InChIKeyVBZWSCAUDVDEDE-UHFFFAOYSA-N
XLogP3.38
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500915.02
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid (CID 159955661) is 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid is O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)NC1CC2CC1CC2C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid?
The InChIKey is VBZWSCAUDVDEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17I4NO8S/c19-12-10(11(17(25)26)13(20)15(22)14(12)21)16(24)23-9-5-6-3-7(9)4-8(6)18(27)31-1-2-32(28,29)30/h6-9H,1-5H2,(H,23,24)(H,25,26)(H,28,29,30).
What are the key properties of 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid?
2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid has a molecular weight of 915.02 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid is sourced from PubChem (CID 159955661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).