2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

C14H9F3N2O5S — CID 44589120

IUPAC2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCOc1ccc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9F3N2O5S/c1-24-9-2-4-10(5-3-9)25-13-11(18(20)21)6-8(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3
InChIKeyQBRBRYXYAAAOJP-UHFFFAOYSA-N
MW374.30 g/mol
LogP4.68
Rot. Bonds5

About 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 44589120) has the molecular formula C14H9F3N2O5S and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID44589120
Molecular FormulaC14H9F3N2O5S
Molecular Weight374.30 g/mol
Exact Mass374.02
IUPAC Name2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCOc1ccc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9F3N2O5S/c1-24-9-2-4-10(5-3-9)25-13-11(18(20)21)6-8(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3
InChIKeyQBRBRYXYAAAOJP-UHFFFAOYSA-N
XLogP4.68
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(4-Methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile
CID 44589250
Phenyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetate
CID 1189526
4-[2,6-Dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol
CID 44589121
2-Nitrophenyl 4-methoxyphenyl sulfide
CID 361291
2-Methyl-4-nitro-1-[4-(trifluoromethyl)sulphanylphenoxy]benzene
CID 13685584
Cyto1B9
CID 2799040
1-(2,5-Dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
CID 2804217
(4-Methoxy-2-nitrophenyl)(4-methylphenyl) sulfide
CID 597864
4-Fluorophenyl 4-[(4-methylphenyl)sulfanyl]-3-nitrobenzyl ether
CID 3660887
1-(4-Methoxybenzene-1-sulfonyl)-2,4-dinitrobenzene
CID 351906
Ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
CID 13094105
4-(2-Nitro-4-trifluoromethylphenylthio)phenol
CID 13094107

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (CID 44589120) is 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is COc1ccc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is QBRBRYXYAAAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O5S/c1-24-9-2-4-10(5-3-9)25-13-11(18(20)21)6-8(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 374.30 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 44589120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).