(E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid

C17H19ClO5S — CID 59850021

IUPAC(E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/C1CCOCC1)c1ccc(S(=O)(=O)C2CC2)c(Cl)c1
InChIInChI=1S/C17H19ClO5S/c18-15-10-12(1-4-16(15)24(21,22)13-2-3-13)14(17(19)20)9-11-5-7-23-8-6-11/h1,4,9-11,13H,2-3,5-8H2,(H,19,20)/b14-9+
InChIKeyXISACFQAPQZVJL-NTEUORMPSA-N
MW370.85 g/mol
LogP3.17
Rot. Bonds5

About (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid

(E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid (PubChem CID 59850021) has the molecular formula C17H19ClO5S and a molecular weight of 370.85 g/mol. Its IUPAC name is (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid
PubChem CID59850021
Molecular FormulaC17H19ClO5S
Molecular Weight370.85 g/mol
Exact Mass370.06
IUPAC Name(E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/C1CCOCC1)c1ccc(S(=O)(=O)C2CC2)c(Cl)c1
InChIInChI=1S/C17H19ClO5S/c18-15-10-12(1-4-16(15)24(21,22)13-2-3-13)14(17(19)20)9-11-5-7-23-8-6-11/h1,4,9-11,13H,2-3,5-8H2,(H,19,20)/b14-9+
InChIKeyXISACFQAPQZVJL-NTEUORMPSA-N
XLogP3.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid (CID 59850021) is (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid is O=C(O)/C(=C/C1CCOCC1)c1ccc(S(=O)(=O)C2CC2)c(Cl)c1.
What is the InChIKey of (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid?
The InChIKey is XISACFQAPQZVJL-NTEUORMPSA-N. The full InChI is InChI=1S/C17H19ClO5S/c18-15-10-12(1-4-16(15)24(21,22)13-2-3-13)14(17(19)20)9-11-5-7-23-8-6-11/h1,4,9-11,13H,2-3,5-8H2,(H,19,20)/b14-9+.
What are the key properties of (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid?
(E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid has a molecular weight of 370.85 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid is sourced from PubChem (CID 59850021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).