2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid

C21H23F3INO6S — CID 159202950

IUPAC2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23F3INO6S/c22-21(23,24)17(10-33(29,30)31)26-18(27)15-2-1-14(25)6-16(15)32-19(28)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13,17H,3-5,7-10H2,(H,26,27)(H,29,30,31)
InChIKeyMMFINQWAAGICCL-UHFFFAOYSA-N
MW601.38 g/mol
LogP3.96
Rot. Bonds6

About 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid

2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 159202950) has the molecular formula C21H23F3INO6S and a molecular weight of 601.38 g/mol. Its IUPAC name is 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID159202950
Molecular FormulaC21H23F3INO6S
Molecular Weight601.38 g/mol
Exact Mass601.02
IUPAC Name2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23F3INO6S/c22-21(23,24)17(10-33(29,30)31)26-18(27)15-2-1-14(25)6-16(15)32-19(28)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13,17H,3-5,7-10H2,(H,26,27)(H,29,30,31)
InChIKeyMMFINQWAAGICCL-UHFFFAOYSA-N
XLogP3.96
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.38
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3,3,3-trifluoro-2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonate
CID 156683868
2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid
CID 160814822
3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
CID 160814826
3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 155243956
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[(2-benzoyloxy-4-iodobenzoyl)amino]ethanesulfonate;2-[[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]ethanesulfonate
CID 158465443
N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide
CID 172646946
3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
CID 157295520
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]ethanesulfonate
CID 165054576
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid
CID 161296869
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
CID 118861847
2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate
CID 160958725

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid (CID 159202950) is 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid is O=C(NC(CS(=O)(=O)O)C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is MMFINQWAAGICCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3INO6S/c22-21(23,24)17(10-33(29,30)31)26-18(27)15-2-1-14(25)6-16(15)32-19(28)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13,17H,3-5,7-10H2,(H,26,27)(H,29,30,31).
What are the key properties of 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid?
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 601.38 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 159202950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).