(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid

C16H12Cl2O5S — CID 170872333

IUPAC(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=C/C(=O)O)cc1
InChIInChI=1S/C16H12Cl2O5S/c1-10-2-5-13(6-3-10)24(21,22)23-16-11(4-7-15(19)20)8-12(17)9-14(16)18/h2-9H,1H3,(H,19,20)/b7-4+
InChIKeyBUALYRKJHBTOBQ-QPJJXVBHSA-N
MW387.24 g/mol
LogP4.17
Rot. Bonds5

About (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid

(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid (PubChem CID 170872333) has the molecular formula C16H12Cl2O5S and a molecular weight of 387.24 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
PubChem CID170872333
Molecular FormulaC16H12Cl2O5S
Molecular Weight387.24 g/mol
Exact Mass385.98
IUPAC Name(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=C/C(=O)O)cc1
InChIInChI=1S/C16H12Cl2O5S/c1-10-2-5-13(6-3-10)24(21,22)23-16-11(4-7-15(19)20)8-12(17)9-14(16)18/h2-9H,1H3,(H,19,20)/b7-4+
InChIKeyBUALYRKJHBTOBQ-QPJJXVBHSA-N
XLogP4.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 129452524
dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126076542
[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 2742135
[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 2742136
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
CID 126048871
(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
3-(2-but-2-ynoxy-3,5-dichlorophenyl)prop-2-enoic acid
CID 76939175
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate
CID 22886382
(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid
CID 91755266
[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098706

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid (CID 170872333) is (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
The InChIKey is BUALYRKJHBTOBQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12Cl2O5S/c1-10-2-5-13(6-3-10)24(21,22)23-16-11(4-7-15(19)20)8-12(17)9-14(16)18/h2-9H,1H3,(H,19,20)/b7-4+.
What are the key properties of (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid has a molecular weight of 387.24 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 170872333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).