1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone

C14H10ClNO4S — CID 64640115

IUPAC1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
SMILESO=C(CS(=O)c1ccccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H10ClNO4S/c15-11-5-3-4-10(8-11)13(17)9-21(20)14-7-2-1-6-12(14)16(18)19/h1-8H,9H2
InChIKeyMUBQUQQZCJKUEU-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.24
Rot. Bonds5

About 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone

1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone (PubChem CID 64640115) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
PubChem CID64640115
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
SMILESO=C(CS(=O)c1ccccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H10ClNO4S/c15-11-5-3-4-10(8-11)13(17)9-21(20)14-7-2-1-6-12(14)16(18)19/h1-8H,9H2
InChIKeyMUBQUQQZCJKUEU-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-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone
CID 64635868
2-(2-chloro-6-nitrophenoxy)-1-(3-chlorophenyl)ethanone
CID 103764433
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
2-(3-bromophenyl)sulfinyl-1-(3-chlorophenyl)ethanone
CID 64636245
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80602165
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
CID 11864022

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone (CID 64640115) is 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone is O=C(CS(=O)c1ccccc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone?
The InChIKey is MUBQUQQZCJKUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-11-5-3-4-10(8-11)13(17)9-21(20)14-7-2-1-6-12(14)16(18)19/h1-8H,9H2.
What are the key properties of 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone?
1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone 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 1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone is sourced from PubChem (CID 64640115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).