1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane

C14H26O4S2 — CID 173411073

IUPAC1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)C=CC=CS(=O)(=O)CCCCC
InChIInChI=1S/C14H26O4S2/c1-3-5-7-11-19(15,16)13-9-10-14-20(17,18)12-8-6-4-2/h9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyCZAKRTVANSZIES-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.22
Rot. Bonds11

About 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane

1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane (PubChem CID 173411073) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane.

Molecular Properties

Compound Name1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane
PubChem CID173411073
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Name1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)C=CC=CS(=O)(=O)CCCCC
InChIInChI=1S/C14H26O4S2/c1-3-5-7-11-19(15,16)13-9-10-14-20(17,18)12-8-6-4-2/h9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyCZAKRTVANSZIES-UHFFFAOYSA-N
XLogP3.22
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene
CID 6254835
(1Z,3E)-1,4-bis(butylsulfonyl)buta-1,3-diene
CID 5286933
methyl (E)-3-pentylsulfonylprop-2-enoate
CID 106435856
methyl 3-decylsulfonylprop-2-enoate
CID 508463
1,6-bis(ethylsulfonyl)hexa-1,3,5-triene
CID 57048521
1-(2-propylsulfonylethenylsulfonyl)propane
CID 14212
1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
copper;dodecane-1-sulfonic acid
CID 87837218
1-methylsulfonylnonane
CID 19089493
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane?
The IUPAC name of 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane (CID 173411073) is 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane.
What is the SMILES notation for 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane?
The canonical SMILES for 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane is CCCCCS(=O)(=O)C=CC=CS(=O)(=O)CCCCC.
What is the InChIKey of 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane?
The InChIKey is CZAKRTVANSZIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-3-5-7-11-19(15,16)13-9-10-14-20(17,18)12-8-6-4-2/h9-10,13-14H,3-8,11-12H2,1-2H3.
What are the key properties of 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane?
1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane has a molecular weight of 322.49 g/mol, XLogP of 3.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylsulfonylbuta-1,3-dienylsulfonyl)pentane is sourced from PubChem (CID 173411073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).