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

C20H30O4S — CID 22042430

IUPAC2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane
SMILESCCCCCCC1(C2(CCS(=O)(=O)c3ccccc3)CC2)OCCO1
InChIInChI=1S/C20H30O4S/c1-2-3-4-8-11-20(23-15-16-24-20)19(12-13-19)14-17-25(21,22)18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3
InChIKeyQXWAOGZPNBKTDW-UHFFFAOYSA-N
MW366.52 g/mol
LogP4.34
Rot. Bonds10

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

2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane (PubChem CID 22042430) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane
PubChem CID22042430
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Name2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane
SMILESCCCCCCC1(C2(CCS(=O)(=O)c3ccccc3)CC2)OCCO1
InChIInChI=1S/C20H30O4S/c1-2-3-4-8-11-20(23-15-16-24-20)19(12-13-19)14-17-25(21,22)18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3
InChIKeyQXWAOGZPNBKTDW-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.34
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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Related Compounds

1,3-Dioxolane, 2-methyl-2-[6-methyl-7-(phenylthio)bicyclo[4.1.0]hept-3-yl]-
CID 361934
5-(Benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide
CID 151171815
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
(5R)-5-[2-(benzenesulfonyl)ethyl]-2,2,4,4-tetramethyl-1,3-dioxolane
CID 15161471
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
2-[10-(Benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
CID 134879378
(2R,3S,5R)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-(1-methoxyethyl)-3-methyloxolane
CID 134973582
2-[2-(Benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane
CID 135050252
(5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine
CID 139121021

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane?
The IUPAC name of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane (CID 22042430) is 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane.
What is the SMILES notation for 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane?
The canonical SMILES for 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane is CCCCCCC1(C2(CCS(=O)(=O)c3ccccc3)CC2)OCCO1.
What is the InChIKey of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane?
The InChIKey is QXWAOGZPNBKTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4S/c1-2-3-4-8-11-20(23-15-16-24-20)19(12-13-19)14-17-25(21,22)18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3.
What are the key properties of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane?
2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane has a molecular weight of 366.52 g/mol, XLogP of 4.34, 10 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-hexyl-1,3-dioxolane is sourced from PubChem (CID 22042430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).