(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid

C10H9ClO4S — CID 91755266

IUPAC(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C10H9ClO4S/c1-16(14,15)8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeyQNDCDBWIEQHFMR-HWKANZROSA-N
MW260.70 g/mol
LogP1.84
Rot. Bonds3

About (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid

(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 91755266) has the molecular formula C10H9ClO4S and a molecular weight of 260.70 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID91755266
Molecular FormulaC10H9ClO4S
Molecular Weight260.70 g/mol
Exact Mass259.99
IUPAC Name(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C10H9ClO4S/c1-16(14,15)8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeyQNDCDBWIEQHFMR-HWKANZROSA-N
XLogP1.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.84
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-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 134622867
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81295028
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(E)-N-(2-chloro-5-methylsulfonylphenyl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 17413794
(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308303
2-chloro-5-methylsulfonylbenzaldehyde
CID 117275466
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 170872333

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid (CID 91755266) is (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid is CS(=O)(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is QNDCDBWIEQHFMR-HWKANZROSA-N. The full InChI is InChI=1S/C10H9ClO4S/c1-16(14,15)8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 260.70 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 91755266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).