N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine

C13H11ClNO4S- — CID 21140502

IUPACN-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine
SMILESO=S(=O)(c1ccccc1)C(Cl)c1ccc(N([O-])O)cc1
InChIInChI=1S/C13H11ClNO4S/c14-13(10-6-8-11(9-7-10)15(16)17)20(18,19)12-4-2-1-3-5-12/h1-9,13,16H/q-1
InChIKeyDMIGAWFVTCNUSF-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.09
Rot. Bonds4

About N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine

N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine (PubChem CID 21140502) has the molecular formula C13H11ClNO4S- and a molecular weight of 312.75 g/mol. Its IUPAC name is N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine
PubChem CID21140502
Molecular FormulaC13H11ClNO4S-
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC NameN-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine
SMILESO=S(=O)(c1ccccc1)C(Cl)c1ccc(N([O-])O)cc1
InChIInChI=1S/C13H11ClNO4S/c14-13(10-6-8-11(9-7-10)15(16)17)20(18,19)12-4-2-1-3-5-12/h1-9,13,16H/q-1
InChIKeyDMIGAWFVTCNUSF-UHFFFAOYSA-N
XLogP3.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanoic acid
CID 163124301
benzenesulfonyl(phenyl)methanol
CID 174895803
tetrakis(N-oxido-N-phenylhydroxylamine) diphosphate
CID 20978317
3-[hydroxy(oxido)amino]benzenesulfonyl chloride
CID 155625333
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
1-(benzenesulfonyl)-1-chloropropan-2-ol
CID 70438780
3-(benzenesulfonyl)-4,4-bis[4-(dimethylamino)phenyl]butan-2-one
CID 122221723
2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
CID 10424403
1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
CID 18790965
3-[hydroxy(oxido)amino]benzenesulfonic acid
CID 163168540
1-chlorobut-3-enylsulfonylbenzene
CID 13411540
[1-(benzenesulfonyl)-4-chloropent-3-enyl]benzene
CID 71383771

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine?
The IUPAC name of N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine (CID 21140502) is N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine is O=S(=O)(c1ccccc1)C(Cl)c1ccc(N([O-])O)cc1.
What is the InChIKey of N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine?
The InChIKey is DMIGAWFVTCNUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClNO4S/c14-13(10-6-8-11(9-7-10)15(16)17)20(18,19)12-4-2-1-3-5-12/h1-9,13,16H/q-1.
What are the key properties of N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine?
N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine has a molecular weight of 312.75 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 21140502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).