methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate

C18H22O5S — CID 537847

IUPACmethyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)CC1C=C(S(=O)(=O)c2ccccc2)C(C(=O)C(C)C)C1
InChIInChI=1S/C18H22O5S/c1-12(2)18(20)15-9-13(11-17(19)23-3)10-16(15)24(21,22)14-7-5-4-6-8-14/h4-8,10,12-13,15H,9,11H2,1-3H3
InChIKeyBTSSYLNAYUXWBQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.77
Rot. Bonds6

About methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate

methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate (PubChem CID 537847) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate
PubChem CID537847
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Namemethyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)CC1C=C(S(=O)(=O)c2ccccc2)C(C(=O)C(C)C)C1
InChIInChI=1S/C18H22O5S/c1-12(2)18(20)15-9-13(11-17(19)23-3)10-16(15)24(21,22)14-7-5-4-6-8-14/h4-8,10,12-13,15H,9,11H2,1-3H3
InChIKeyBTSSYLNAYUXWBQ-UHFFFAOYSA-N
XLogP2.77
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate (CID 537847) is methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate is COC(=O)CC1C=C(S(=O)(=O)c2ccccc2)C(C(=O)C(C)C)C1.
What is the InChIKey of methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate?
The InChIKey is BTSSYLNAYUXWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-12(2)18(20)15-9-13(11-17(19)23-3)10-16(15)24(21,22)14-7-5-4-6-8-14/h4-8,10,12-13,15H,9,11H2,1-3H3.
What are the key properties of methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate?
methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate has a molecular weight of 350.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(benzenesulfonyl)-4-(2-methylpropanoyl)cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 537847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).