1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane

C15H13ClF3NO3S — CID 153379650

IUPAC1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane
SMILESCC.O=[N+]([O-])c1ccc(S(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H7ClF3NO3S.C2H6/c14-12-6-5-10(7-11(12)13(15,16)17)22(21)9-3-1-8(2-4-9)18(19)20;1-2/h1-7H;1-2H3
InChIKeyLJLRTAMAZVJTNP-UHFFFAOYSA-N
MW379.79 g/mol
LogP5.46
Rot. Bonds3

About 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane

1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane (PubChem CID 153379650) has the molecular formula C15H13ClF3NO3S and a molecular weight of 379.79 g/mol. Its IUPAC name is 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane.

Molecular Properties

Compound Name1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane
PubChem CID153379650
Molecular FormulaC15H13ClF3NO3S
Molecular Weight379.79 g/mol
Exact Mass379.03
IUPAC Name1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane
SMILESCC.O=[N+]([O-])c1ccc(S(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H7ClF3NO3S.C2H6/c14-12-6-5-10(7-11(12)13(15,16)17)22(21)9-3-1-8(2-4-9)18(19)20;1-2/h1-7H;1-2H3
InChIKeyLJLRTAMAZVJTNP-UHFFFAOYSA-N
XLogP5.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.79
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)sulfinyl-4-nitrobenzene
CID 21200948
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
zinc bis(4-nitrobenzenesulfinate)
CID 6098243
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
1-chloro-4-nitrobenzene;ethane
CID 90737802
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868
(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
CID 18840756
4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol
CID 139719117
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-nitrophenyl)oxamide
CID 108513261
N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 66897254
2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
CID 11515363

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane?
The IUPAC name of 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane (CID 153379650) is 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane.
What is the SMILES notation for 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane?
The canonical SMILES for 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane is CC.O=[N+]([O-])c1ccc(S(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane?
The InChIKey is LJLRTAMAZVJTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO3S.C2H6/c14-12-6-5-10(7-11(12)13(15,16)17)22(21)9-3-1-8(2-4-9)18(19)20;1-2/h1-7H;1-2H3.
What are the key properties of 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane?
1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane has a molecular weight of 379.79 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-nitrophenyl)sulfinyl-2-(trifluoromethyl)benzene;ethane is sourced from PubChem (CID 153379650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).