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

C24H20Br2O3S — CID 10370262

IUPAC2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C24H20Br2O3S/c1-16-14-21(10-11-23(16)29-15-24(27)28)30-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-12,14H,13,15H2,1H3,(H,27,28)
InChIKeyKIIKIXRVFFFNJS-UHFFFAOYSA-N
MW548.30 g/mol
LogP7.21
Rot. Bonds8

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

2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10370262) has the molecular formula C24H20Br2O3S and a molecular weight of 548.30 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10370262
Molecular FormulaC24H20Br2O3S
Molecular Weight548.30 g/mol
Exact Mass545.95
IUPAC Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C24H20Br2O3S/c1-16-14-21(10-11-23(16)29-15-24(27)28)30-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-12,14H,13,15H2,1H3,(H,27,28)
InChIKeyKIIKIXRVFFFNJS-UHFFFAOYSA-N
XLogP7.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.30
LogP ≤ 57.21
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-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 10370262) is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is KIIKIXRVFFFNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2O3S/c1-16-14-21(10-11-23(16)29-15-24(27)28)30-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-12,14H,13,15H2,1H3,(H,27,28).
What are the key properties of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 548.30 g/mol, XLogP of 7.21, 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-methylphenoxy]acetic acid is sourced from PubChem (CID 10370262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).