2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride

C10H9ClF3NO5S — CID 64553573

IUPAC2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
SMILESCc1cc(OCCC(F)(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C10H9ClF3NO5S/c1-6-4-8(20-3-2-10(12,13)14)7(15(16)17)5-9(6)21(11,18)19/h4-5H,2-3H2,1H3
InChIKeyHYKPDMHTIJEIOE-UHFFFAOYSA-N
MW347.70 g/mol
LogP3.16
Rot. Bonds5

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

2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride (PubChem CID 64553573) has the molecular formula C10H9ClF3NO5S and a molecular weight of 347.70 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
PubChem CID64553573
Molecular FormulaC10H9ClF3NO5S
Molecular Weight347.70 g/mol
Exact Mass346.98
IUPAC Name2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
SMILESCc1cc(OCCC(F)(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C10H9ClF3NO5S/c1-6-4-8(20-3-2-10(12,13)14)7(15(16)17)5-9(6)21(11,18)19/h4-5H,2-3H2,1H3
InChIKeyHYKPDMHTIJEIOE-UHFFFAOYSA-N
XLogP3.16
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.70
LogP ≤ 53.16
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 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride (CID 64553573) is 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride is Cc1cc(OCCC(F)(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride?
The InChIKey is HYKPDMHTIJEIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO5S/c1-6-4-8(20-3-2-10(12,13)14)7(15(16)17)5-9(6)21(11,18)19/h4-5H,2-3H2,1H3.
What are the key properties of 2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride?
2-methyl-5-nitro-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride has a molecular weight of 347.70 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 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)benzenesulfonyl chloride is sourced from PubChem (CID 64553573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).