2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid

C15H9BrCl2O2S — CID 22498576

IUPAC2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Sc2cccc(Br)c2)c(Cl)c1Cl
InChIInChI=1S/C15H9BrCl2O2S/c1-8(15(19)20)11-5-6-12(14(18)13(11)17)21-10-4-2-3-9(16)7-10/h2-7H,1H2,(H,19,20)
InChIKeyCOASCXVKLCTXBQ-UHFFFAOYSA-N
MW404.11 g/mol
LogP6.00
Rot. Bonds4

About 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid

2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid (PubChem CID 22498576) has the molecular formula C15H9BrCl2O2S and a molecular weight of 404.11 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
PubChem CID22498576
Molecular FormulaC15H9BrCl2O2S
Molecular Weight404.11 g/mol
Exact Mass401.89
IUPAC Name2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Sc2cccc(Br)c2)c(Cl)c1Cl
InChIInChI=1S/C15H9BrCl2O2S/c1-8(15(19)20)11-5-6-12(14(18)13(11)17)21-10-4-2-3-9(16)7-10/h2-7H,1H2,(H,19,20)
InChIKeyCOASCXVKLCTXBQ-UHFFFAOYSA-N
XLogP6.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.11
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 55119725
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methyl 5-amino-2-(3-bromophenyl)sulfanylbenzoate
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CID 163695952
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CID 76999831
2-(3-bromophenyl)sulfanyl-2-fluoroacetic acid
CID 79357808
[5-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114062107
4-(3-bromophenyl)sulfanyl-2-chlorobenzenecarboximidamide
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5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
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S-(3-bromophenyl) ethanethioate
CID 71374837

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid?
The IUPAC name of 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid (CID 22498576) is 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(Sc2cccc(Br)c2)c(Cl)c1Cl.
What is the InChIKey of 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid?
The InChIKey is COASCXVKLCTXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2O2S/c1-8(15(19)20)11-5-6-12(14(18)13(11)17)21-10-4-2-3-9(16)7-10/h2-7H,1H2,(H,19,20).
What are the key properties of 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid?
2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid has a molecular weight of 404.11 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 22498576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).