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

C18H13Cl5F3NO3S — CID 159989889

IUPACdichloromethane;4-[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.ClCCl
InChIInChI=1S/C17H11Cl3F3NO3S.CH2Cl2/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;2-1-3/h2-7H,8H2,1H3;1H2
InChIKeyOGUWTMBTFCLYCU-UHFFFAOYSA-N
MW557.63 g/mol
LogP7.23
Rot. Bonds3

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

dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride (PubChem CID 159989889) has the molecular formula C18H13Cl5F3NO3S and a molecular weight of 557.63 g/mol. Its IUPAC name is dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Namedichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride
PubChem CID159989889
Molecular FormulaC18H13Cl5F3NO3S
Molecular Weight557.63 g/mol
Exact Mass554.90
IUPAC Namedichloromethane;4-[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.ClCCl
InChIInChI=1S/C17H11Cl3F3NO3S.CH2Cl2/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;2-1-3/h2-7H,8H2,1H3;1H2
InChIKeyOGUWTMBTFCLYCU-UHFFFAOYSA-N
XLogP7.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
The IUPAC name of dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride (CID 159989889) is dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
The canonical SMILES for dichloromethane;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.ClCCl.
What is the InChIKey of dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
The InChIKey is OGUWTMBTFCLYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3F3NO3S.CH2Cl2/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;2-1-3/h2-7H,8H2,1H3;1H2.
What are the key properties of dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride?
dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride has a molecular weight of 557.63 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 159989889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).