5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride

C17H11Cl3F3NO3S — CID 174778787

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1S(=O)(=O)Cl
InChIInChI=1S/C17H11Cl3F3NO3S/c1-9-2-3-10(4-15(9)28(20,25)26)14-8-16(27-24-14,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3
InChIKeyQDLKCKRCARRPLJ-UHFFFAOYSA-N
MW472.70 g/mol
LogP5.81
Rot. Bonds3

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride (PubChem CID 174778787) has the molecular formula C17H11Cl3F3NO3S and a molecular weight of 472.70 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride
PubChem CID174778787
Molecular FormulaC17H11Cl3F3NO3S
Molecular Weight472.70 g/mol
Exact Mass470.95
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1S(=O)(=O)Cl
InChIInChI=1S/C17H11Cl3F3NO3S/c1-9-2-3-10(4-15(9)28(20,25)26)14-8-16(27-24-14,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3
InChIKeyQDLKCKRCARRPLJ-UHFFFAOYSA-N
XLogP5.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride (CID 174778787) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride is Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
The InChIKey is QDLKCKRCARRPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3F3NO3S/c1-9-2-3-10(4-15(9)28(20,25)26)14-8-16(27-24-14,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride has a molecular weight of 472.70 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 174778787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).