1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene

C25H26F6O3S — CID 118220975

IUPAC1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
SMILESC=C1CCC(c2ccc(C(OCCCC)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H26F6O3S/c1-3-4-16-34-23(24(26,27)28,25(29,30)31)20-12-10-19(11-13-20)22(15-14-18(2)17-22)35(32,33)21-8-6-5-7-9-21/h5-13H,2-4,14-17H2,1H3
InChIKeyKMQXQGPZCYFFAX-UHFFFAOYSA-N
MW520.54 g/mol
LogP7.23
Rot. Bonds8

About 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene

1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene (PubChem CID 118220975) has the molecular formula C25H26F6O3S and a molecular weight of 520.54 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
PubChem CID118220975
Molecular FormulaC25H26F6O3S
Molecular Weight520.54 g/mol
Exact Mass520.15
IUPAC Name1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
SMILESC=C1CCC(c2ccc(C(OCCCC)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H26F6O3S/c1-3-4-16-34-23(24(26,27)28,25(29,30)31)20-12-10-19(11-13-20)22(15-14-18(2)17-22)35(32,33)21-8-6-5-7-9-21/h5-13H,2-4,14-17H2,1H3
InChIKeyKMQXQGPZCYFFAX-UHFFFAOYSA-N
XLogP7.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
US9771320, Example 74
CID 118220716
US9771320, Example 60
CID 118220756
US9771320, Example 58
CID 118220764
US9771320, Example 64
CID 118220767
US9771320, Example 48
CID 118220774
US9771320, Example 59
CID 118220776
US9771320, Example 57
CID 118220777
US9771320, Example 49
CID 118220789
US9771320, Example 4
CID 118220809

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
The IUPAC name of 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene (CID 118220975) is 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
The canonical SMILES for 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene is C=C1CCC(c2ccc(C(OCCCC)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
The InChIKey is KMQXQGPZCYFFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6O3S/c1-3-4-16-34-23(24(26,27)28,25(29,30)31)20-12-10-19(11-13-20)22(15-14-18(2)17-22)35(32,33)21-8-6-5-7-9-21/h5-13H,2-4,14-17H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene has a molecular weight of 520.54 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-3-methylidenecyclopentyl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene is sourced from PubChem (CID 118220975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).