1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate

C14H13F2I3NO5S- — CID 164728151

IUPAC1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate
SMILESO=C(NCCCCCC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C14H14F2I3NO5S/c15-14(16,26(23,24)25)11(21)4-2-1-3-5-20-13(22)9-6-8(17)7-10(18)12(9)19/h6-7H,1-5H2,(H,20,22)(H,23,24,25)/p-1
InChIKeyBGMVLBQZYKZTJL-UHFFFAOYSA-M
MW726.03 g/mol
LogP3.50
Rot. Bonds9

About 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate

1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate (PubChem CID 164728151) has the molecular formula C14H13F2I3NO5S- and a molecular weight of 726.03 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate
PubChem CID164728151
Molecular FormulaC14H13F2I3NO5S-
Molecular Weight726.03 g/mol
Exact Mass725.76
IUPAC Name1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate
SMILESO=C(NCCCCCC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C14H14F2I3NO5S/c15-14(16,26(23,24)25)11(21)4-2-1-3-5-20-13(22)9-6-8(17)7-10(18)12(9)19/h6-7H,1-5H2,(H,20,22)(H,23,24,25)/p-1
InChIKeyBGMVLBQZYKZTJL-UHFFFAOYSA-M
XLogP3.50
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.03
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate
CID 156684092
1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate
CID 159107261
trifluoromethylsulfonyl-[2-[(2,3,5-triiodobenzoyl)amino]ethyl]azanide
CID 162771697
2,3,5-triiodo-N-propylbenzamide
CID 54149296
1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate
CID 167388521
(1E)-N-methylsulfonyl-2-[(2,3,5-triiodobenzoyl)amino]ethanimidate
CID 153287290
2,3,5-triiodobenzohydrazide
CID 15515243
2,3,5-triiodo-N-prop-2-enylbenzamide
CID 4551510
2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate
CID 167388432
2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid
CID 146530725
2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
CID 170530876
N-butylsulfonyl-2,3,5-triiodobenzamide
CID 153287282

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate (CID 164728151) is 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate is O=C(NCCCCCC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate?
The InChIKey is BGMVLBQZYKZTJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F2I3NO5S/c15-14(16,26(23,24)25)11(21)4-2-1-3-5-20-13(22)9-6-8(17)7-10(18)12(9)19/h6-7H,1-5H2,(H,20,22)(H,23,24,25)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate?
1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate has a molecular weight of 726.03 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate is sourced from PubChem (CID 164728151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).