(NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine

C9H6Cl2F3NO3S — CID 87526209

IUPAC(NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine
SMILESO=S(=O)(/C(=N/O)C(F)(F)F)C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C9H6Cl2F3NO3S/c10-6-3-1-5(2-4-6)7(11)19(17,18)8(15-16)9(12,13)14/h1-4,7,16H/b15-8+
InChIKeySXPPLEMNSIHHLA-OVCLIPMQSA-N
MW336.12 g/mol
LogP3.34
Rot. Bonds2

About (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine

(NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine (PubChem CID 87526209) has the molecular formula C9H6Cl2F3NO3S and a molecular weight of 336.12 g/mol. Its IUPAC name is (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine
PubChem CID87526209
Molecular FormulaC9H6Cl2F3NO3S
Molecular Weight336.12 g/mol
Exact Mass334.94
IUPAC Name(NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine
SMILESO=S(=O)(/C(=N/O)C(F)(F)F)C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C9H6Cl2F3NO3S/c10-6-3-1-5(2-4-6)7(11)19(17,18)8(15-16)9(12,13)14/h1-4,7,16H/b15-8+
InChIKeySXPPLEMNSIHHLA-OVCLIPMQSA-N
XLogP3.34
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine (CID 87526209) is (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine is O=S(=O)(/C(=N/O)C(F)(F)F)C(Cl)c1ccc(Cl)cc1.
What is the InChIKey of (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine?
The InChIKey is SXPPLEMNSIHHLA-OVCLIPMQSA-N. The full InChI is InChI=1S/C9H6Cl2F3NO3S/c10-6-3-1-5(2-4-6)7(11)19(17,18)8(15-16)9(12,13)14/h1-4,7,16H/b15-8+.
What are the key properties of (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine?
(NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine has a molecular weight of 336.12 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[chloro-(4-chlorophenyl)methyl]sulfonyl-2,2,2-trifluoroethylidene]hydroxylamine is sourced from PubChem (CID 87526209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).