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

C17H18F2O3S — CID 88939780

IUPAC(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal
SMILESO=C/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C17H18F2O3S/c18-16-8-11(9-17(16)19)7-13(10-20)12-1-3-14(4-2-12)23(21,22)15-5-6-15/h1-4,7,10-11,15-17H,5-6,8-9H2/b13-7-/t11?,16-,17+
InChIKeyRQCBYMQDNOTUSX-NHWOLNGOSA-N
MW340.39 g/mol
LogP3.29
Rot. Bonds5

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

(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal (PubChem CID 88939780) has the molecular formula C17H18F2O3S and a molecular weight of 340.39 g/mol. Its IUPAC name is (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal.

Molecular Properties

Compound Name(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal
PubChem CID88939780
Molecular FormulaC17H18F2O3S
Molecular Weight340.39 g/mol
Exact Mass340.09
IUPAC Name(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal
SMILESO=C/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C17H18F2O3S/c18-16-8-11(9-17(16)19)7-13(10-20)12-1-3-14(4-2-12)23(21,22)15-5-6-15/h1-4,7,10-11,15-17H,5-6,8-9H2/b13-7-/t11?,16-,17+
InChIKeyRQCBYMQDNOTUSX-NHWOLNGOSA-N
XLogP3.29
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoic acid
CID 123149041
ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
CID 67249712
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide
CID 123290065
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide
CID 123677770
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
CID 123514560
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
CID 123302367
(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
CID 87324842
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(5-propoxypyrazin-2-yl)prop-2-enamide
CID 66880061
4-cyclopropylsulfonylbenzenesulfonyl fluoride
CID 166000908
(E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide
CID 87325581
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide
CID 66880429
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide
CID 67252439

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal?
The IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal (CID 88939780) is (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal.
What is the SMILES notation for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal?
The canonical SMILES for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal is O=C/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-enal?
The InChIKey is RQCBYMQDNOTUSX-NHWOLNGOSA-N. The full InChI is InChI=1S/C17H18F2O3S/c18-16-8-11(9-17(16)19)7-13(10-20)12-1-3-14(4-2-12)23(21,22)15-5-6-15/h1-4,7,10-11,15-17H,5-6,8-9H2/b13-7-/t11?,16-,17+.
What are the key properties of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal?
(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enal has a molecular weight of 340.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 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-enal is sourced from PubChem (CID 88939780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).