2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid

C10H8ClF3INO4S — CID 160814822

IUPAC2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)C(F)(F)F)c1cc(I)ccc1Cl
InChIInChI=1S/C10H8ClF3INO4S/c11-7-2-1-5(15)3-6(7)9(17)16-8(10(12,13)14)4-21(18,19)20/h1-3,8H,4H2,(H,16,17)(H,18,19,20)
InChIKeyBZBRKKHHHSUBFM-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.49
Rot. Bonds4

About 2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid

2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 160814822) has the molecular formula C10H8ClF3INO4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID160814822
Molecular FormulaC10H8ClF3INO4S
Molecular Weight457.60 g/mol
Exact Mass456.89
IUPAC Name2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(NC(CS(=O)(=O)O)C(F)(F)F)c1cc(I)ccc1Cl
InChIInChI=1S/C10H8ClF3INO4S/c11-7-2-1-5(15)3-6(7)9(17)16-8(10(12,13)14)4-21(18,19)20/h1-3,8H,4H2,(H,16,17)(H,18,19,20)
InChIKeyBZBRKKHHHSUBFM-UHFFFAOYSA-N
XLogP2.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.49
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

3,3,3-trifluoro-2-[(2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
CID 160814826
2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid
CID 167388360
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid
CID 159202950
3,3,3-trifluoro-2-[(3-hydroxy-2,4,6-triiodobenzoyl)amino]propane-1-sulfonic acid
CID 157295520
3,3,3-trifluoro-2-[(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)amino]propane-1-sulfonic acid
CID 161296869
2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid
CID 159492344
(2-chloro-5-iodophenyl)methanesulfonic acid
CID 87086405
2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140828202
1-(2-chloro-5-iodophenyl)butane-1,3-dione
CID 20663973
2-chloro-5-iodo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 1297056
2-chloro-N-(cyclooctylmethyl)-5-iodobenzamide
CID 173122018
2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 2205811

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid (CID 160814822) is 2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid is O=C(NC(CS(=O)(=O)O)C(F)(F)F)c1cc(I)ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is BZBRKKHHHSUBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3INO4S/c11-7-2-1-5(15)3-6(7)9(17)16-8(10(12,13)14)4-21(18,19)20/h1-3,8H,4H2,(H,16,17)(H,18,19,20).
What are the key properties of 2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid?
2-[(2-chloro-5-iodobenzoyl)amino]-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 457.60 g/mol, XLogP of 2.49, 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]-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 160814822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).