2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone

C14H10ClNO4S — CID 64635868

IUPAC2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CS(=O)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO4S/c15-11-4-2-6-13(8-11)21(20)9-14(17)10-3-1-5-12(7-10)16(18)19/h1-8H,9H2
InChIKeyGJDWECXFYOAKQU-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.24
Rot. Bonds5

About 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone

2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone (PubChem CID 64635868) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone
PubChem CID64635868
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CS(=O)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO4S/c15-11-4-2-6-13(8-11)21(20)9-14(17)10-3-1-5-12(7-10)16(18)19/h1-8H,9H2
InChIKeyGJDWECXFYOAKQU-UHFFFAOYSA-N
XLogP3.24
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.24
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

2-(benzenesulfinyl)-1-(3-chlorophenyl)ethanone
CID 64636282
2-(3-bromophenyl)sulfinyl-1-(3-chlorophenyl)ethanone
CID 64636245
1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
CID 64640115
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one
CID 157234645
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
3-nitrobenzoyl iodide
CID 87511250
1-(3-nitrophenyl)hexan-1-one
CID 12026868

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone (CID 64635868) is 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone is O=C(CS(=O)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone?
The InChIKey is GJDWECXFYOAKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-11-4-2-6-13(8-11)21(20)9-14(17)10-3-1-5-12(7-10)16(18)19/h1-8H,9H2.
What are the key properties of 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone?
2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone has a molecular weight of 323.76 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 64635868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).