2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid

C23H17Br2ClO3S — CID 10053715

IUPAC2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C23H17Br2ClO3S/c24-17-5-1-15(2-6-17)20(16-3-7-18(25)8-4-16)11-12-30-19-9-10-22(21(26)13-19)29-14-23(27)28/h1-11,13H,12,14H2,(H,27,28)
InChIKeyNQIYGYDPRBEUAZ-UHFFFAOYSA-N
MW568.71 g/mol
LogP7.55
Rot. Bonds8

About 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid

2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid (PubChem CID 10053715) has the molecular formula C23H17Br2ClO3S and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid
PubChem CID10053715
Molecular FormulaC23H17Br2ClO3S
Molecular Weight568.71 g/mol
Exact Mass565.90
IUPAC Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C23H17Br2ClO3S/c24-17-5-1-15(2-6-17)20(16-3-7-18(25)8-4-16)11-12-30-19-9-10-22(21(26)13-19)29-14-23(27)28/h1-11,13H,12,14H2,(H,27,28)
InChIKeyNQIYGYDPRBEUAZ-UHFFFAOYSA-N
XLogP7.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid (CID 10053715) is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid is O=C(O)COc1ccc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid?
The InChIKey is NQIYGYDPRBEUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2ClO3S/c24-17-5-1-15(2-6-17)20(16-3-7-18(25)8-4-16)11-12-30-19-9-10-22(21(26)13-19)29-14-23(27)28/h1-11,13H,12,14H2,(H,27,28).
What are the key properties of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid?
2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid has a molecular weight of 568.71 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid is sourced from PubChem (CID 10053715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).