(NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine

C8H7F2NO3S — CID 19861971

IUPAC(NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine
SMILESCS(=O)(=O)/C(=N/O)c1c(F)cccc1F
InChIInChI=1S/C8H7F2NO3S/c1-15(13,14)8(11-12)7-5(9)3-2-4-6(7)10/h2-4,12H,1H3/b11-8+
InChIKeyCNLYNFRDBWYFFL-DHZHZOJOSA-N
MW235.21 g/mol
LogP1.15
Rot. Bonds1

About (NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine

(NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine (PubChem CID 19861971) has the molecular formula C8H7F2NO3S and a molecular weight of 235.21 g/mol. Its IUPAC name is (NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine
PubChem CID19861971
Molecular FormulaC8H7F2NO3S
Molecular Weight235.21 g/mol
Exact Mass235.01
IUPAC Name(NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine
SMILESCS(=O)(=O)/C(=N/O)c1c(F)cccc1F
InChIInChI=1S/C8H7F2NO3S/c1-15(13,14)8(11-12)7-5(9)3-2-4-6(7)10/h2-4,12H,1H3/b11-8+
InChIKeyCNLYNFRDBWYFFL-DHZHZOJOSA-N
XLogP1.15
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine (CID 19861971) is (NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine is CS(=O)(=O)/C(=N/O)c1c(F)cccc1F.
What is the InChIKey of (NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine?
The InChIKey is CNLYNFRDBWYFFL-DHZHZOJOSA-N. The full InChI is InChI=1S/C8H7F2NO3S/c1-15(13,14)8(11-12)7-5(9)3-2-4-6(7)10/h2-4,12H,1H3/b11-8+.
What are the key properties of (NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine?
(NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine has a molecular weight of 235.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2,6-difluorophenyl)-methylsulfonylmethylidene]hydroxylamine is sourced from PubChem (CID 19861971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).