4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene

C14H10F3NO5S — CID 57430813

IUPAC4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene
SMILESCOc1cccc(S(=O)(=O)c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10F3NO5S/c1-23-9-3-2-4-10(7-9)24(21,22)11-5-6-12(14(15,16)17)13(8-11)18(19)20/h2-8H,1H3
InChIKeyPWJOMBVPURUQEK-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.45
Rot. Bonds4

About 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene

4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene (PubChem CID 57430813) has the molecular formula C14H10F3NO5S and a molecular weight of 361.30 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene
PubChem CID57430813
Molecular FormulaC14H10F3NO5S
Molecular Weight361.30 g/mol
Exact Mass361.02
IUPAC Name4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene
SMILESCOc1cccc(S(=O)(=O)c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10F3NO5S/c1-23-9-3-2-4-10(7-9)24(21,22)11-5-6-12(14(15,16)17)13(8-11)18(19)20/h2-8H,1H3
InChIKeyPWJOMBVPURUQEK-UHFFFAOYSA-N
XLogP3.45
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene (CID 57430813) is 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene is COc1cccc(S(=O)(=O)c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene?
The InChIKey is PWJOMBVPURUQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO5S/c1-23-9-3-2-4-10(7-9)24(21,22)11-5-6-12(14(15,16)17)13(8-11)18(19)20/h2-8H,1H3.
What are the key properties of 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene?
4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene has a molecular weight of 361.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)sulfonyl-2-nitro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 57430813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).