CID 57352622

C12H8F11NNaO5S2 — CID 57352622

IUPAC—
SMILESO=S(=O)(OCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.[Na]
InChIInChI=1S/C12H8F11NO5S2.Na/c13-8(14,9(15,16)11(19,20)21)10(17,18)12(22,23)31(27,28)24-6-29-30(25,26)7-4-2-1-3-5-7;/h1-5,24H,6H2;
InChIKeyRIUJEZUNLBVGRA-UHFFFAOYSA-N
MW542.30 g/mol
LogP2.95
Rot. Bonds9

About CID 57352622

CID 57352622 (PubChem CID 57352622) has the molecular formula C12H8F11NNaO5S2 and a molecular weight of 542.30 g/mol.

Molecular Properties

Compound NameCID 57352622
PubChem CID57352622
Molecular FormulaC12H8F11NNaO5S2
Molecular Weight542.30 g/mol
Exact Mass541.96
IUPAC Name—
SMILESO=S(=O)(OCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.[Na]
InChIInChI=1S/C12H8F11NO5S2.Na/c13-8(14,9(15,16)11(19,20)21)10(17,18)12(22,23)31(27,28)24-6-29-30(25,26)7-4-2-1-3-5-7;/h1-5,24H,6H2;
InChIKeyRIUJEZUNLBVGRA-UHFFFAOYSA-N
XLogP2.95
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate
CID 57352625
(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12067461
N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide
CID 171042044
(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate
CID 155012618
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyprop-2-enyl)octane-1-sulfonamide
CID 165362509
sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate
CID 23664967
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid
CID 139595852
1,1,2,2,3,3,4,4,4-nonafluorobutyl(triphenyl)-λ4-sulfane
CID 175593186
1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide
CID 101344890
[benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141110031
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
CID 19931113

Frequently Asked Questions

What is the IUPAC name of CID 57352622?
The IUPAC name of CID 57352622 (CID 57352622) is not available.
What is the SMILES notation for CID 57352622?
The canonical SMILES for CID 57352622 is O=S(=O)(OCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.[Na].
What is the InChIKey of CID 57352622?
The InChIKey is RIUJEZUNLBVGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F11NO5S2.Na/c13-8(14,9(15,16)11(19,20)21)10(17,18)12(22,23)31(27,28)24-6-29-30(25,26)7-4-2-1-3-5-7;/h1-5,24H,6H2;.
What are the key properties of CID 57352622?
CID 57352622 has a molecular weight of 542.30 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57352622 is sourced from PubChem (CID 57352622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).