dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate

C18H22O6S — CID 11164466

IUPACdimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(S(=O)(=O)c2ccccc2)C1=C(C)C
InChIInChI=1S/C18H22O6S/c1-12(2)15-14(25(21,22)13-8-6-5-7-9-13)10-11-18(15,16(19)23-3)17(20)24-4/h5-9,14H,10-11H2,1-4H3
InChIKeyNYZNSLJWYXHWOP-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.29
Rot. Bonds4

About dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate

dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate (PubChem CID 11164466) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate
PubChem CID11164466
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Namedimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(S(=O)(=O)c2ccccc2)C1=C(C)C
InChIInChI=1S/C18H22O6S/c1-12(2)15-14(25(21,22)13-8-6-5-7-9-13)10-11-18(15,16(19)23-3)17(20)24-4/h5-9,14H,10-11H2,1-4H3
InChIKeyNYZNSLJWYXHWOP-UHFFFAOYSA-N
XLogP2.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate (CID 11164466) is dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(S(=O)(=O)c2ccccc2)C1=C(C)C.
What is the InChIKey of dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is NYZNSLJWYXHWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S/c1-12(2)15-14(25(21,22)13-8-6-5-7-9-13)10-11-18(15,16(19)23-3)17(20)24-4/h5-9,14H,10-11H2,1-4H3.
What are the key properties of dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate?
dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(benzenesulfonyl)-2-propan-2-ylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11164466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).