[nitro(phenyl)methyl]sulfonylmethylbenzene

C14H13NO4S — CID 561365

IUPAC[nitro(phenyl)methyl]sulfonylmethylbenzene
SMILESO=[N+]([O-])C(c1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H13NO4S/c16-15(17)14(13-9-5-2-6-10-13)20(18,19)11-12-7-3-1-4-8-12/h1-10,14H,11H2
InChIKeyDDBVZASDIIMROX-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.58
Rot. Bonds5

About [nitro(phenyl)methyl]sulfonylmethylbenzene

[nitro(phenyl)methyl]sulfonylmethylbenzene (PubChem CID 561365) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is [nitro(phenyl)methyl]sulfonylmethylbenzene.

Molecular Properties

Compound Name[nitro(phenyl)methyl]sulfonylmethylbenzene
PubChem CID561365
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name[nitro(phenyl)methyl]sulfonylmethylbenzene
SMILESO=[N+]([O-])C(c1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H13NO4S/c16-15(17)14(13-9-5-2-6-10-13)20(18,19)11-12-7-3-1-4-8-12/h1-10,14H,11H2
InChIKeyDDBVZASDIIMROX-UHFFFAOYSA-N
XLogP2.58
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione
CID 139148215
1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene
CID 122377377
N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 55598670
cerium(3+);phenylmethanesulfonate
CID 141496553
3-benzylsulfonylbutan-2-one
CID 64644087
(2S)-2-(benzylsulfonylamino)-2-phenylacetic acid
CID 103862430
(3S)-4-nitro-1,3-diphenylbutan-2-one
CID 163572422
nitro(phenyl)methanamine
CID 174706034
benzene;nitro(phenyl)methanol
CID 174698323
(2-nitro-1-phenylethyl)benzene
CID 11521460
2-amino-3-nitro-3-phenylpropanoic acid
CID 10954802
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611

Frequently Asked Questions

What is the IUPAC name of [nitro(phenyl)methyl]sulfonylmethylbenzene?
The IUPAC name of [nitro(phenyl)methyl]sulfonylmethylbenzene (CID 561365) is [nitro(phenyl)methyl]sulfonylmethylbenzene.
What is the SMILES notation for [nitro(phenyl)methyl]sulfonylmethylbenzene?
The canonical SMILES for [nitro(phenyl)methyl]sulfonylmethylbenzene is O=[N+]([O-])C(c1ccccc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of [nitro(phenyl)methyl]sulfonylmethylbenzene?
The InChIKey is DDBVZASDIIMROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-15(17)14(13-9-5-2-6-10-13)20(18,19)11-12-7-3-1-4-8-12/h1-10,14H,11H2.
What are the key properties of [nitro(phenyl)methyl]sulfonylmethylbenzene?
[nitro(phenyl)methyl]sulfonylmethylbenzene has a molecular weight of 291.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro(phenyl)methyl]sulfonylmethylbenzene is sourced from PubChem (CID 561365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).