2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane

C21H32O4S — CID 22042325

IUPAC2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane
SMILESCCCCCCCC1(C2(CCS(=O)(=O)c3ccccc3)CC2)OCCO1
InChIInChI=1S/C21H32O4S/c1-2-3-4-5-9-12-21(24-16-17-25-21)20(13-14-20)15-18-26(22,23)19-10-7-6-8-11-19/h6-8,10-11H,2-5,9,12-18H2,1H3
InChIKeyRHHGJYGGMRZGPK-UHFFFAOYSA-N
MW380.55 g/mol
LogP4.73
Rot. Bonds11

About 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane

2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane (PubChem CID 22042325) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane
PubChem CID22042325
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Name2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane
SMILESCCCCCCCC1(C2(CCS(=O)(=O)c3ccccc3)CC2)OCCO1
InChIInChI=1S/C21H32O4S/c1-2-3-4-5-9-12-21(24-16-17-25-21)20(13-14-20)15-18-26(22,23)19-10-7-6-8-11-19/h6-8,10-11H,2-5,9,12-18H2,1H3
InChIKeyRHHGJYGGMRZGPK-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
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-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane?
The IUPAC name of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane (CID 22042325) is 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane.
What is the SMILES notation for 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane?
The canonical SMILES for 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane is CCCCCCCC1(C2(CCS(=O)(=O)c3ccccc3)CC2)OCCO1.
What is the InChIKey of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane?
The InChIKey is RHHGJYGGMRZGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4S/c1-2-3-4-5-9-12-21(24-16-17-25-21)20(13-14-20)15-18-26(22,23)19-10-7-6-8-11-19/h6-8,10-11H,2-5,9,12-18H2,1H3.
What are the key properties of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane?
2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane has a molecular weight of 380.55 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane is sourced from PubChem (CID 22042325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).