(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid

C17H18F2O4S — CID 58328420

IUPAC(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C17H18F2O4S/c18-15-8-10(9-16(15)19)7-14(17(20)21)11-1-3-12(4-2-11)24(22,23)13-5-6-13/h1-4,7,10,13,15-16H,5-6,8-9H2,(H,20,21)/b14-7+/t10?,15-,16+
InChIKeySXWYWJVOSJTWFG-KPBKMDTASA-N
MW356.39 g/mol
LogP3.18
Rot. Bonds5

About (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid

(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid (PubChem CID 58328420) has the molecular formula C17H18F2O4S and a molecular weight of 356.39 g/mol. Its IUPAC name is (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid
PubChem CID58328420
Molecular FormulaC17H18F2O4S
Molecular Weight356.39 g/mol
Exact Mass356.09
IUPAC Name(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C17H18F2O4S/c18-15-8-10(9-16(15)19)7-14(17(20)21)11-1-3-12(4-2-11)24(22,23)13-5-6-13/h1-4,7,10,13,15-16H,5-6,8-9H2,(H,20,21)/b14-7+/t10?,15-,16+
InChIKeySXWYWJVOSJTWFG-KPBKMDTASA-N
XLogP3.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid?
The IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid (CID 58328420) is (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid is O=C(O)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid?
The InChIKey is SXWYWJVOSJTWFG-KPBKMDTASA-N. The full InChI is InChI=1S/C17H18F2O4S/c18-15-8-10(9-16(15)19)7-14(17(20)21)11-1-3-12(4-2-11)24(22,23)13-5-6-13/h1-4,7,10,13,15-16H,5-6,8-9H2,(H,20,21)/b14-7+/t10?,15-,16+.
What are the key properties of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid?
(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid has a molecular weight of 356.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoic acid is sourced from PubChem (CID 58328420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).