2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane

C20H32O4S — CID 11210860

IUPAC2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane
SMILESCCCCCCC1(CCCCCS(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C20H32O4S/c1-2-3-4-9-14-20(23-16-17-24-20)15-10-6-11-18-25(21,22)19-12-7-5-8-13-19/h5,7-8,12-13H,2-4,6,9-11,14-18H2,1H3
InChIKeyKHDIEJIICFEHMI-UHFFFAOYSA-N
MW368.54 g/mol
LogP4.73
Rot. Bonds12

About 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane

2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane (PubChem CID 11210860) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane
PubChem CID11210860
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane
SMILESCCCCCCC1(CCCCCS(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C20H32O4S/c1-2-3-4-9-14-20(23-16-17-24-20)15-10-6-11-18-25(21,22)19-12-7-5-8-13-19/h5,7-8,12-13H,2-4,6,9-11,14-18H2,1H3
InChIKeyKHDIEJIICFEHMI-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane?
The IUPAC name of 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane (CID 11210860) is 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane.
What is the SMILES notation for 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane?
The canonical SMILES for 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane is CCCCCCC1(CCCCCS(=O)(=O)c2ccccc2)OCCO1.
What is the InChIKey of 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane?
The InChIKey is KHDIEJIICFEHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-2-3-4-9-14-20(23-16-17-24-20)15-10-6-11-18-25(21,22)19-12-7-5-8-13-19/h5,7-8,12-13H,2-4,6,9-11,14-18H2,1H3.
What are the key properties of 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane?
2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane has a molecular weight of 368.54 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane is sourced from PubChem (CID 11210860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).