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

C17H11Cl3F3NO3S — CID 86630501

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C17H11Cl3F3NO3S/c1-9-4-10(2-3-15(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
InChIKeyFHBITOZTNSVVKO-UHFFFAOYSA-N
MW472.70 g/mol
LogP5.81
Rot. Bonds3

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride (PubChem CID 86630501) has the molecular formula C17H11Cl3F3NO3S and a molecular weight of 472.70 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride
PubChem CID86630501
Molecular FormulaC17H11Cl3F3NO3S
Molecular Weight472.70 g/mol
Exact Mass470.95
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C17H11Cl3F3NO3S/c1-9-4-10(2-3-15(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
InChIKeyFHBITOZTNSVVKO-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 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride (CID 86630501) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
The InChIKey is FHBITOZTNSVVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3F3NO3S/c1-9-4-10(2-3-15(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 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
4-[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 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 86630501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).