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

C19H28O4S — CID 22042462

IUPAC2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane
SMILESCCCCCC1(C2(CCS(=O)(=O)c3ccccc3)CC2)OCCO1
InChIInChI=1S/C19H28O4S/c1-2-3-7-10-19(22-14-15-23-19)18(11-12-18)13-16-24(20,21)17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3
InChIKeyNDHGCPCEYIEYQZ-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.95
Rot. Bonds9

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

2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane (PubChem CID 22042462) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane
PubChem CID22042462
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane
SMILESCCCCCC1(C2(CCS(=O)(=O)c3ccccc3)CC2)OCCO1
InChIInChI=1S/C19H28O4S/c1-2-3-7-10-19(22-14-15-23-19)18(11-12-18)13-16-24(20,21)17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3
InChIKeyNDHGCPCEYIEYQZ-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.95
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

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
8-(4-Methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane
CID 134959673
(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
Lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
CID 135051165

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane?
The IUPAC name of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane (CID 22042462) is 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane.
What is the SMILES notation for 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane?
The canonical SMILES for 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane is CCCCCC1(C2(CCS(=O)(=O)c3ccccc3)CC2)OCCO1.
What is the InChIKey of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane?
The InChIKey is NDHGCPCEYIEYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S/c1-2-3-7-10-19(22-14-15-23-19)18(11-12-18)13-16-24(20,21)17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3.
What are the key properties of 2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane?
2-[1-[2-(benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane has a molecular weight of 352.50 g/mol, XLogP of 3.95, 9 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-pentyl-1,3-dioxolane is sourced from PubChem (CID 22042462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).