(2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate

C19H13Cl2O4S- — CID 18969736

IUPAC(2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)/C(=C/C(=O)[O-])C2(Cl)Cl)cc1
InChIInChI=1S/C19H14Cl2O4S/c1-26(24,25)14-9-7-13(8-10-14)18-17(12-5-3-2-4-6-12)15(11-16(22)23)19(18,20)21/h2-11H,1H3,(H,22,23)/p-1/b15-11-
InChIKeySUUQORZABOEZCZ-PTNGSMBKSA-M
MW408.28 g/mol
LogP2.86
Rot. Bonds4

About (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate

(2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate (PubChem CID 18969736) has the molecular formula C19H13Cl2O4S- and a molecular weight of 408.28 g/mol. Its IUPAC name is (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name(2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate
PubChem CID18969736
Molecular FormulaC19H13Cl2O4S-
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC Name(2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)/C(=C/C(=O)[O-])C2(Cl)Cl)cc1
InChIInChI=1S/C19H14Cl2O4S/c1-26(24,25)14-9-7-13(8-10-14)18-17(12-5-3-2-4-6-12)15(11-16(22)23)19(18,20)21/h2-11H,1H3,(H,22,23)/p-1/b15-11-
InChIKeySUUQORZABOEZCZ-PTNGSMBKSA-M
XLogP2.86
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate?
The IUPAC name of (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate (CID 18969736) is (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate.
What is the SMILES notation for (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate?
The canonical SMILES for (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)/C(=C/C(=O)[O-])C2(Cl)Cl)cc1.
What is the InChIKey of (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate?
The InChIKey is SUUQORZABOEZCZ-PTNGSMBKSA-M. The full InChI is InChI=1S/C19H14Cl2O4S/c1-26(24,25)14-9-7-13(8-10-14)18-17(12-5-3-2-4-6-12)15(11-16(22)23)19(18,20)21/h2-11H,1H3,(H,22,23)/p-1/b15-11-.
What are the key properties of (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate?
(2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate has a molecular weight of 408.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate is sourced from PubChem (CID 18969736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).