1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate

C12H9F2I3NO6S- — CID 156684092

IUPAC1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate
SMILESO=C(CCNC(=O)c1cc(I)cc(I)c1I)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H10F2I3NO6S/c13-12(14,25(21,22)23)5-24-9(19)1-2-18-11(20)7-3-6(15)4-8(16)10(7)17/h3-4H,1-2,5H2,(H,18,20)(H,21,22,23)/p-1
InChIKeyPSSMMAGZOIMAIQ-UHFFFAOYSA-M
MW713.98 g/mol
LogP2.30
Rot. Bonds7

About 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate

1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate (PubChem CID 156684092) has the molecular formula C12H9F2I3NO6S- and a molecular weight of 713.98 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate
PubChem CID156684092
Molecular FormulaC12H9F2I3NO6S-
Molecular Weight713.98 g/mol
Exact Mass713.73
IUPAC Name1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate
SMILESO=C(CCNC(=O)c1cc(I)cc(I)c1I)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H10F2I3NO6S/c13-12(14,25(21,22)23)5-24-9(19)1-2-18-11(20)7-3-6(15)4-8(16)10(7)17/h3-4H,1-2,5H2,(H,18,20)(H,21,22,23)/p-1
InChIKeyPSSMMAGZOIMAIQ-UHFFFAOYSA-M
XLogP2.30
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.98
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate
CID 167388521
2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate
CID 167388432
1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate
CID 164728151
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate
CID 167388477
trifluoromethylsulfonyl-[2-[(2,3,5-triiodobenzoyl)amino]ethyl]azanide
CID 162771697
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 167388433
2,3,5-triiodobenzohydrazide
CID 15515243
2,3,5-triiodo-N-propylbenzamide
CID 54149296
1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140828195
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid
CID 167388306
1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate
CID 159107261

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate (CID 156684092) is 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate is O=C(CCNC(=O)c1cc(I)cc(I)c1I)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate?
The InChIKey is PSSMMAGZOIMAIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F2I3NO6S/c13-12(14,25(21,22)23)5-24-9(19)1-2-18-11(20)7-3-6(15)4-8(16)10(7)17/h3-4H,1-2,5H2,(H,18,20)(H,21,22,23)/p-1.
What are the key properties of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate?
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate has a molecular weight of 713.98 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate is sourced from PubChem (CID 156684092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).