1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene

C13H10ClNO4S — CID 13256956

IUPAC1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C13H10ClNO4S/c14-13-8-11(15(16)17)7-6-10(13)9-20(18,19)12-4-2-1-3-5-12/h1-8H,9H2
InChIKeyAXHIRMMXERTACC-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.22
Rot. Bonds4

About 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene

1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene (PubChem CID 13256956) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
PubChem CID13256956
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C13H10ClNO4S/c14-13-8-11(15(16)17)7-6-10(13)9-20(18,19)12-4-2-1-3-5-12/h1-8H,9H2
InChIKeyAXHIRMMXERTACC-UHFFFAOYSA-N
XLogP3.22
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 53.22
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

1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
CID 13256966
2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
CID 158200674
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
CID 133462501
2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine
CID 81187283
2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane
CID 135053246
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
1-(2-chloro-4-nitrophenyl)-3-phenylpropan-2-amine
CID 65019647
1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene
CID 3334930
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
CID 78953005

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene?
The IUPAC name of 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene (CID 13256956) is 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene.
What is the SMILES notation for 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene?
The canonical SMILES for 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene is O=[N+]([O-])c1ccc(CS(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene?
The InChIKey is AXHIRMMXERTACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-13-8-11(15(16)17)7-6-10(13)9-20(18,19)12-4-2-1-3-5-12/h1-8H,9H2.
What are the key properties of 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene?
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene has a molecular weight of 311.75 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene is sourced from PubChem (CID 13256956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).