(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid

C12H13ClO5S — CID 112614390

IUPAC(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)CCOc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C12H13ClO5S/c1-19(16,17)8-7-18-12-9(5-6-11(14)15)3-2-4-10(12)13/h2-6H,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyVHZTVPDNFUTIFJ-AATRIKPKSA-N
MW304.75 g/mol
LogP1.86
Rot. Bonds6

About (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid (PubChem CID 112614390) has the molecular formula C12H13ClO5S and a molecular weight of 304.75 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
PubChem CID112614390
Molecular FormulaC12H13ClO5S
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Name(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)CCOc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C12H13ClO5S/c1-19(16,17)8-7-18-12-9(5-6-11(14)15)3-2-4-10(12)13/h2-6H,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyVHZTVPDNFUTIFJ-AATRIKPKSA-N
XLogP1.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 115957095
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726668
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
CID 106929952
(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid
CID 115957179
(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 115957098

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid (CID 112614390) is (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid is CS(=O)(=O)CCOc1c(Cl)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is VHZTVPDNFUTIFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13ClO5S/c1-19(16,17)8-7-18-12-9(5-6-11(14)15)3-2-4-10(12)13/h2-6H,7-8H2,1H3,(H,14,15)/b6-5+.
What are the key properties of (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 304.75 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 112614390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).