(3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one

C18H14ClFO4S — CID 70194698

IUPAC(3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C2\CCOC2=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H14ClFO4S/c1-25(22,23)13-5-2-11(3-6-13)17(14-8-9-24-18(14)21)12-4-7-16(20)15(19)10-12/h2-7,10H,8-9H2,1H3/b17-14-
InChIKeyXWAXLHCXZMUFQF-VKAVYKQESA-N
MW380.82 g/mol
LogP3.63
Rot. Bonds3

About (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one

(3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (PubChem CID 70194698) has the molecular formula C18H14ClFO4S and a molecular weight of 380.82 g/mol. Its IUPAC name is (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
PubChem CID70194698
Molecular FormulaC18H14ClFO4S
Molecular Weight380.82 g/mol
Exact Mass380.03
IUPAC Name(3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C2\CCOC2=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H14ClFO4S/c1-25(22,23)13-5-2-11(3-6-13)17(14-8-9-24-18(14)21)12-4-7-16(20)15(19)10-12/h2-7,10H,8-9H2,1H3/b17-14-
InChIKeyXWAXLHCXZMUFQF-VKAVYKQESA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
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 (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (CID 70194698) is (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is CS(=O)(=O)c1ccc(/C(=C2\CCOC2=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The InChIKey is XWAXLHCXZMUFQF-VKAVYKQESA-N. The full InChI is InChI=1S/C18H14ClFO4S/c1-25(22,23)13-5-2-11(3-6-13)17(14-8-9-24-18(14)21)12-4-7-16(20)15(19)10-12/h2-7,10H,8-9H2,1H3/b17-14-.
What are the key properties of (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
(3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one has a molecular weight of 380.82 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 70194698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).