1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene

C15H13BrClFOS — CID 54020587

IUPAC1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene
SMILESCc1cc(C(C)S(=O)c2ccc(F)c(Cl)c2)ccc1Br
InChIInChI=1S/C15H13BrClFOS/c1-9-7-11(3-5-13(9)16)10(2)20(19)12-4-6-15(18)14(17)8-12/h3-8,10H,1-2H3
InChIKeyKYQSPAZVMDYIEP-UHFFFAOYSA-N
MW375.69 g/mol
LogP5.42
Rot. Bonds3

About 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene

1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene (PubChem CID 54020587) has the molecular formula C15H13BrClFOS and a molecular weight of 375.69 g/mol. Its IUPAC name is 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene
PubChem CID54020587
Molecular FormulaC15H13BrClFOS
Molecular Weight375.69 g/mol
Exact Mass373.95
IUPAC Name1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene
SMILESCc1cc(C(C)S(=O)c2ccc(F)c(Cl)c2)ccc1Br
InChIInChI=1S/C15H13BrClFOS/c1-9-7-11(3-5-13(9)16)10(2)20(19)12-4-6-15(18)14(17)8-12/h3-8,10H,1-2H3
InChIKeyKYQSPAZVMDYIEP-UHFFFAOYSA-N
XLogP5.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.69
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene?
The IUPAC name of 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene (CID 54020587) is 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene?
The canonical SMILES for 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene is Cc1cc(C(C)S(=O)c2ccc(F)c(Cl)c2)ccc1Br.
What is the InChIKey of 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene?
The InChIKey is KYQSPAZVMDYIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFOS/c1-9-7-11(3-5-13(9)16)10(2)20(19)12-4-6-15(18)14(17)8-12/h3-8,10H,1-2H3.
What are the key properties of 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene?
1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene has a molecular weight of 375.69 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene is sourced from PubChem (CID 54020587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).