2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide

C10H11F3N2O5S — CID 64565911

IUPAC2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide
SMILESCc1cc(OCCC(F)(F)F)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C10H11F3N2O5S/c1-6-4-8(20-3-2-10(11,12)13)7(15(16)17)5-9(6)21(14,18)19/h4-5H,2-3H2,1H3,(H2,14,18,19)
InChIKeyYUYYUNIAMXUFJT-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.88
Rot. Bonds5

About 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide

2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide (PubChem CID 64565911) has the molecular formula C10H11F3N2O5S and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide
PubChem CID64565911
Molecular FormulaC10H11F3N2O5S
Molecular Weight328.27 g/mol
Exact Mass328.03
IUPAC Name2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide
SMILESCc1cc(OCCC(F)(F)F)c([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C10H11F3N2O5S/c1-6-4-8(20-3-2-10(11,12)13)7(15(16)17)5-9(6)21(14,18)19/h4-5H,2-3H2,1H3,(H2,14,18,19)
InChIKeyYUYYUNIAMXUFJT-UHFFFAOYSA-N
XLogP1.88
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide (CID 64565911) is 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide is Cc1cc(OCCC(F)(F)F)c([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide?
The InChIKey is YUYYUNIAMXUFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O5S/c1-6-4-8(20-3-2-10(11,12)13)7(15(16)17)5-9(6)21(14,18)19/h4-5H,2-3H2,1H3,(H2,14,18,19).
What are the key properties of 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide?
2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide has a molecular weight of 328.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonamide is sourced from PubChem (CID 64565911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).