2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid

C9H7ClF2INO4S — CID 167388360

IUPAC2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid
SMILESO=C(NCC(F)(F)S(=O)(=O)O)c1cc(I)ccc1Cl
InChIInChI=1S/C9H7ClF2INO4S/c10-7-2-1-5(13)3-6(7)8(15)14-4-9(11,12)19(16,17)18/h1-3H,4H2,(H,14,15)(H,16,17,18)
InChIKeyRAIWQEPRISGKNF-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.15
Rot. Bonds4

About 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid

2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid (PubChem CID 167388360) has the molecular formula C9H7ClF2INO4S and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid
PubChem CID167388360
Molecular FormulaC9H7ClF2INO4S
Molecular Weight425.58 g/mol
Exact Mass424.88
IUPAC Name2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid
SMILESO=C(NCC(F)(F)S(=O)(=O)O)c1cc(I)ccc1Cl
InChIInChI=1S/C9H7ClF2INO4S/c10-7-2-1-5(13)3-6(7)8(15)14-4-9(11,12)19(16,17)18/h1-3H,4H2,(H,14,15)(H,16,17,18)
InChIKeyRAIWQEPRISGKNF-UHFFFAOYSA-N
XLogP2.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid
CID 160814822
1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid
CID 167388367
2-chloro-5-nitroso-N-(2,2,2-trifluoroethyl)benzamide
CID 174879581
2-chloro-5-sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107021740
2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid
CID 159492344
1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate
CID 167388325
2-chloro-N-(cyclooctylmethyl)-5-iodobenzamide
CID 173122018
2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140828202
2-[5-(2-chloro-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 166044262
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-iodobenzamide;hydrochloride
CID 120946362
2-bromo-5-iodo-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103528337
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid (CID 167388360) is 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid is O=C(NCC(F)(F)S(=O)(=O)O)c1cc(I)ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid?
The InChIKey is RAIWQEPRISGKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2INO4S/c10-7-2-1-5(13)3-6(7)8(15)14-4-9(11,12)19(16,17)18/h1-3H,4H2,(H,14,15)(H,16,17,18).
What are the key properties of 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid?
2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid has a molecular weight of 425.58 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 167388360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).