(E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid

C17H12ClF3O3S — CID 10992750

IUPAC(E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccccc1Sc1c(Cl)cc(/C=C/C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3O3S/c1-24-13-4-2-3-5-14(13)25-16-11(17(19,20)21)8-10(9-12(16)18)6-7-15(22)23/h2-9H,1H3,(H,22,23)/b7-6+
InChIKeyJVFWJOAAQLTSQQ-VOTSOKGWSA-N
MW388.79 g/mol
LogP5.62
Rot. Bonds5

About (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 10992750) has the molecular formula C17H12ClF3O3S and a molecular weight of 388.79 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID10992750
Molecular FormulaC17H12ClF3O3S
Molecular Weight388.79 g/mol
Exact Mass388.01
IUPAC Name(E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccccc1Sc1c(Cl)cc(/C=C/C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3O3S/c1-24-13-4-2-3-5-14(13)25-16-11(17(19,20)21)8-10(9-12(16)18)6-7-15(22)23/h2-9H,1H3,(H,22,23)/b7-6+
InChIKeyJVFWJOAAQLTSQQ-VOTSOKGWSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.79
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 59066667
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid
CID 20765614
(E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622238
(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane
CID 144813034
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
5-amino-3-chloro-2-(2-methoxyphenyl)sulfanylbenzamide
CID 107198624
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
[2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 76855200

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 10992750) is (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid is COc1ccccc1Sc1c(Cl)cc(/C=C/C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is JVFWJOAAQLTSQQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H12ClF3O3S/c1-24-13-4-2-3-5-14(13)25-16-11(17(19,20)21)8-10(9-12(16)18)6-7-15(22)23/h2-9H,1H3,(H,22,23)/b7-6+.
What are the key properties of (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 388.79 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10992750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).