[1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene

C24H28O5S2 — CID 134866858

IUPAC[1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene
SMILESC=CCOC(C)(C)C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C24H28O5S2/c1-5-16-29-23(3,4)22-18-24(17-19(22)2,30(25,26)20-12-8-6-9-13-20)31(27,28)21-14-10-7-11-15-21/h5-15,22H,1-2,16-18H2,3-4H3
InChIKeyQDVWYBZTIPFBDI-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.58
Rot. Bonds8

About [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene

[1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene (PubChem CID 134866858) has the molecular formula C24H28O5S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene
PubChem CID134866858
Molecular FormulaC24H28O5S2
Molecular Weight460.62 g/mol
Exact Mass460.14
IUPAC Name[1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene
SMILESC=CCOC(C)(C)C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C24H28O5S2/c1-5-16-29-23(3,4)22-18-24(17-19(22)2,30(25,26)20-12-8-6-9-13-20)31(27,28)21-14-10-7-11-15-21/h5-15,22H,1-2,16-18H2,3-4H3
InChIKeyQDVWYBZTIPFBDI-UHFFFAOYSA-N
XLogP4.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6R)-3-methoxy-6-propan-2-ylcyclohexen-1-yl]sulfonylbenzene
CID 9971699
[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate
CID 10554928
[(Z)-[4,4-bis(benzenesulfonyl)-2-(2-methoxypropan-2-yl)cyclopentylidene]methyl]benzene
CID 11295187
[1-(Benzenesulfonyl)-3-(2-methoxypropan-2-yl)-4-methylidenecyclopentyl]sulfonylbenzene
CID 11384998
[(Z)-[(2S)-4,4-bis(benzenesulfonyl)-2-(2-methoxypropan-2-yl)cyclopentylidene]methyl]benzene
CID 101579569
[(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene
CID 102462467
(2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol
CID 134955826
(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan
CID 135061977
(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan
CID 135063550
Xvuxqlpntlmvjy-rpwuzvmvsa-
CID 21762208
(7aR)-7,7-bis(benzenesulfonyl)-5-methylidene-1,3,6,7a-tetrahydrocyclopenta[c]pyran
CID 101699721
5-methyl-4-(4-methylphenyl)sulfonyl-5-phenyl-2H-furan
CID 175805128

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene?
The IUPAC name of [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene (CID 134866858) is [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene.
What is the SMILES notation for [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene?
The canonical SMILES for [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene is C=CCOC(C)(C)C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1=C.
What is the InChIKey of [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene?
The InChIKey is QDVWYBZTIPFBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5S2/c1-5-16-29-23(3,4)22-18-24(17-19(22)2,30(25,26)20-12-8-6-9-13-20)31(27,28)21-14-10-7-11-15-21/h5-15,22H,1-2,16-18H2,3-4H3.
What are the key properties of [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene?
[1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene has a molecular weight of 460.62 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene is sourced from PubChem (CID 134866858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).