1-[(R)-chloromethylsulfinyl]-2-nitrobenzene

C7H6ClNO3S — CID 139084527

IUPAC1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1[S@@](=O)CCl
InChIInChI=1S/C7H6ClNO3S/c8-5-13(12)7-4-2-1-3-6(7)9(10)11/h1-4H,5H2/t13-/m0/s1
InChIKeyIPQCKSKFINSCQB-ZDUSSCGKSA-N
MW219.65 g/mol
LogP1.90
Rot. Bonds3

About 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene

1-[(R)-chloromethylsulfinyl]-2-nitrobenzene (PubChem CID 139084527) has the molecular formula C7H6ClNO3S and a molecular weight of 219.65 g/mol. Its IUPAC name is 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
PubChem CID139084527
Molecular FormulaC7H6ClNO3S
Molecular Weight219.65 g/mol
Exact Mass218.98
IUPAC Name1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1[S@@](=O)CCl
InChIInChI=1S/C7H6ClNO3S/c8-5-13(12)7-4-2-1-3-6(7)9(10)11/h1-4H,5H2/t13-/m0/s1
InChIKeyIPQCKSKFINSCQB-ZDUSSCGKSA-N
XLogP1.90
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.65
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline
CID 63330730
potassium;hydride;2-nitrobenzenesulfinic acid
CID 173256156
sodium;hydride;2-nitrobenzenesulfinic acid
CID 132648001
1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
CID 64640115
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
N-ethyl-1-(2-nitrophenyl)sulfinylbutan-2-amine
CID 64653135
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile
CID 103372479
6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807986
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807985

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene?
The IUPAC name of 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene (CID 139084527) is 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene.
What is the SMILES notation for 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene?
The canonical SMILES for 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene is O=[N+]([O-])c1ccccc1[S@@](=O)CCl.
What is the InChIKey of 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene?
The InChIKey is IPQCKSKFINSCQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C7H6ClNO3S/c8-5-13(12)7-4-2-1-3-6(7)9(10)11/h1-4H,5H2/t13-/m0/s1.
What are the key properties of 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene?
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene has a molecular weight of 219.65 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-chloromethylsulfinyl]-2-nitrobenzene is sourced from PubChem (CID 139084527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).