N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate

C8H13NO4S — CID 160690063

IUPACN-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate
SMILESCS(=O)(=O)Cc1cccc(NO)c1.O
InChIInChI=1S/C8H11NO3S.H2O/c1-13(11,12)6-7-3-2-4-8(5-7)9-10;/h2-5,9-10H,6H2,1H3;1H2
InChIKeyAJPHSBXEXKUOIW-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.21
Rot. Bonds3

About N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate

N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate (PubChem CID 160690063) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate.

Molecular Properties

Compound NameN-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate
PubChem CID160690063
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC NameN-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate
SMILESCS(=O)(=O)Cc1cccc(NO)c1.O
InChIInChI=1S/C8H11NO3S.H2O/c1-13(11,12)6-7-3-2-4-8(5-7)9-10;/h2-5,9-10H,6H2,1H3;1H2
InChIKeyAJPHSBXEXKUOIW-UHFFFAOYSA-N
XLogP0.21
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline
CID 163663288
4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 51128969
2-[3-(methylsulfonylmethyl)phenyl]ethanol
CID 117305725
(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119756858
3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide
CID 86813957
1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea
CID 60603415
(2R,3S)-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]morpholine-3-carboxamide
CID 120928654
N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline
CID 129374172
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
2-(methylamino)-1-[3-(methylsulfonylmethyl)phenyl]ethanol
CID 117360561
[3-(methylamino)phenyl]methanesulfonamide
CID 71121973
2-(N-methylanilino)-N-[3-(methylsulfonylmethyl)phenyl]benzamide
CID 86872640

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate?
The IUPAC name of N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate (CID 160690063) is N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate.
What is the SMILES notation for N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate?
The canonical SMILES for N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate is CS(=O)(=O)Cc1cccc(NO)c1.O.
What is the InChIKey of N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate?
The InChIKey is AJPHSBXEXKUOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.H2O/c1-13(11,12)6-7-3-2-4-8(5-7)9-10;/h2-5,9-10H,6H2,1H3;1H2.
What are the key properties of N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate?
N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate has a molecular weight of 219.26 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate is sourced from PubChem (CID 160690063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).