(9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide

C17H16F3N3O5S2 — CID 172964832

IUPAC(9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)/C(=N/O)c1cc(S(=O)(=O)NCC(F)(F)F)ccc1-2
InChIInChI=1S/C17H16F3N3O5S2/c1-2-21-29(25,26)10-3-5-12-13-6-4-11(30(27,28)22-9-17(18,19)20)8-15(13)16(23-24)14(12)7-10/h3-8,21-22,24H,2,9H2,1H3/b23-16-
InChIKeyTWEPCODQMAJVIU-KQWNVCNZSA-N
MW463.46 g/mol
LogP2.03
Rot. Bonds6

About (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide

(9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide (PubChem CID 172964832) has the molecular formula C17H16F3N3O5S2 and a molecular weight of 463.46 g/mol. Its IUPAC name is (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide.

Molecular Properties

Compound Name(9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide
PubChem CID172964832
Molecular FormulaC17H16F3N3O5S2
Molecular Weight463.46 g/mol
Exact Mass463.05
IUPAC Name(9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)/C(=N/O)c1cc(S(=O)(=O)NCC(F)(F)F)ccc1-2
InChIInChI=1S/C17H16F3N3O5S2/c1-2-21-29(25,26)10-3-5-12-13-6-4-11(30(27,28)22-9-17(18,19)20)8-15(13)16(23-24)14(12)7-10/h3-8,21-22,24H,2,9H2,1H3/b23-16-
InChIKeyTWEPCODQMAJVIU-KQWNVCNZSA-N
XLogP2.03
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide
CID 21238299
2-N,7-N-bis(cyclobutylmethyl)-9-hydroxyiminofluorene-2,7-disulfonamide
CID 165385489
1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119973745
4-hydroxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43135522
4-(2,2,2-trifluoroethylsulfamoyl)benzenesulfonyl chloride
CID 43096777
N-ethyl-9,10-dioxoanthracene-2-sulfonamide
CID 16832109
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
9-hydroxyimino-2-N,7-N-bis(2-methylphenyl)fluorene-2,7-disulfonamide
CID 1159157
3,4-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]benzenesulfonamide
CID 26267871
4-phenyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 3734615

Frequently Asked Questions

What is the IUPAC name of (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide?
The IUPAC name of (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide (CID 172964832) is (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide.
What is the SMILES notation for (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide?
The canonical SMILES for (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide is CCNS(=O)(=O)c1ccc2c(c1)/C(=N/O)c1cc(S(=O)(=O)NCC(F)(F)F)ccc1-2.
What is the InChIKey of (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide?
The InChIKey is TWEPCODQMAJVIU-KQWNVCNZSA-N. The full InChI is InChI=1S/C17H16F3N3O5S2/c1-2-21-29(25,26)10-3-5-12-13-6-4-11(30(27,28)22-9-17(18,19)20)8-15(13)16(23-24)14(12)7-10/h3-8,21-22,24H,2,9H2,1H3/b23-16-.
What are the key properties of (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide?
(9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide has a molecular weight of 463.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide is sourced from PubChem (CID 172964832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).