1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid

C9H8F2INO5S — CID 167388367

IUPAC1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid
SMILESO=C(NCC(F)(F)S(=O)(=O)O)c1ccc(I)c(O)c1
InChIInChI=1S/C9H8F2INO5S/c10-9(11,19(16,17)18)4-13-8(15)5-1-2-6(12)7(14)3-5/h1-3,14H,4H2,(H,13,15)(H,16,17,18)
InChIKeyLBZMLPHSJBIATR-UHFFFAOYSA-N
MW407.13 g/mol
LogP1.21
Rot. Bonds4

About 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid

1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid (PubChem CID 167388367) has the molecular formula C9H8F2INO5S and a molecular weight of 407.13 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid
PubChem CID167388367
Molecular FormulaC9H8F2INO5S
Molecular Weight407.13 g/mol
Exact Mass406.91
IUPAC Name1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid
SMILESO=C(NCC(F)(F)S(=O)(=O)O)c1ccc(I)c(O)c1
InChIInChI=1S/C9H8F2INO5S/c10-9(11,19(16,17)18)4-13-8(15)5-1-2-6(12)7(14)3-5/h1-3,14H,4H2,(H,13,15)(H,16,17,18)
InChIKeyLBZMLPHSJBIATR-UHFFFAOYSA-N
XLogP1.21
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 104629259
2-hydroxy-3-[(3-hydroxy-4-iodobenzoyl)amino]-2-methylpropanoic acid
CID 114103306
3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 104627726
N-(2-ethylsulfonylethyl)-3-hydroxy-4-iodobenzamide
CID 104628255
3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 114103303
N-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-4-iodobenzamide
CID 113434653
2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid
CID 167388360
3-hydroxy-4-iodo-N-methylsulfonylbenzamide
CID 148644592
4-bromo-3-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 103830485
N-hexyl-3-hydroxy-4-iodobenzamide
CID 104627562
N-(2-cyclopropylethyl)-3-hydroxy-4-iodobenzamide
CID 104628967
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
CID 129070798

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid (CID 167388367) is 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid is O=C(NCC(F)(F)S(=O)(=O)O)c1ccc(I)c(O)c1.
What is the InChIKey of 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid?
The InChIKey is LBZMLPHSJBIATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2INO5S/c10-9(11,19(16,17)18)4-13-8(15)5-1-2-6(12)7(14)3-5/h1-3,14H,4H2,(H,13,15)(H,16,17,18).
What are the key properties of 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid?
1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid has a molecular weight of 407.13 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 167388367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).