(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid

C14H17ClO5S — CID 106726654

IUPAC(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCCCS(=O)(=O)CCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H17ClO5S/c1-2-8-21(18,19)9-7-20-13-5-3-11(10-12(13)15)4-6-14(16)17/h3-6,10H,2,7-9H2,1H3,(H,16,17)/b6-4+
InChIKeyRFWZLYQUONTZFX-GQCTYLIASA-N
MW332.81 g/mol
LogP2.64
Rot. Bonds8

About (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid (PubChem CID 106726654) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
PubChem CID106726654
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Name(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
SMILESCCCS(=O)(=O)CCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H17ClO5S/c1-2-8-21(18,19)9-7-20-13-5-3-11(10-12(13)15)4-6-14(16)17/h3-6,10H,2,7-9H2,1H3,(H,16,17)/b6-4+
InChIKeyRFWZLYQUONTZFX-GQCTYLIASA-N
XLogP2.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.64
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-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide
CID 125487478
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-(3-chloro-4-pentoxyphenyl)-N-hydroxyprop-2-enamide
CID 125487424
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid (CID 106726654) is (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid is CCCS(=O)(=O)CCOc1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is RFWZLYQUONTZFX-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17ClO5S/c1-2-8-21(18,19)9-7-20-13-5-3-11(10-12(13)15)4-6-14(16)17/h3-6,10H,2,7-9H2,1H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 332.81 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 106726654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).