1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate

C9H7F2INO4S- — CID 167388325

IUPAC1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate
SMILESO=C(NCC(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1
InChIInChI=1S/C9H8F2INO4S/c10-9(11,18(15,16)17)5-13-8(14)6-1-3-7(12)4-2-6/h1-4H,5H2,(H,13,14)(H,15,16,17)/p-1
InChIKeyDYUQKSWTWBNMQT-UHFFFAOYSA-M
MW390.13 g/mol
LogP1.16
Rot. Bonds4

About 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate

1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate (PubChem CID 167388325) has the molecular formula C9H7F2INO4S- and a molecular weight of 390.13 g/mol. Its IUPAC name is 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate
PubChem CID167388325
Molecular FormulaC9H7F2INO4S-
Molecular Weight390.13 g/mol
Exact Mass389.91
IUPAC Name1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate
SMILESO=C(NCC(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1
InChIInChI=1S/C9H8F2INO4S/c10-9(11,18(15,16)17)5-13-8(14)6-1-3-7(12)4-2-6/h1-4H,5H2,(H,13,14)(H,15,16,17)/p-1
InChIKeyDYUQKSWTWBNMQT-UHFFFAOYSA-M
XLogP1.16
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.13
LogP ≤ 51.16
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate (CID 167388325) is 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate is O=C(NCC(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.
What is the InChIKey of 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate?
The InChIKey is DYUQKSWTWBNMQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F2INO4S/c10-9(11,18(15,16)17)5-13-8(14)6-1-3-7(12)4-2-6/h1-4H,5H2,(H,13,14)(H,15,16,17)/p-1.
What are the key properties of 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate?
1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate has a molecular weight of 390.13 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate is sourced from PubChem (CID 167388325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).