(3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene

C13H18F2O4S — CID 16744211

IUPAC(3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene
SMILESCCOC(CC(F)(F)S(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C13H18F2O4S/c1-3-18-12(19-4-2)10-13(14,15)20(16,17)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeySXBHPXZIPCLWEK-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.84
Rot. Bonds8

About (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene

(3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene (PubChem CID 16744211) has the molecular formula C13H18F2O4S and a molecular weight of 308.35 g/mol. Its IUPAC name is (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene.

Molecular Properties

Compound Name(3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene
PubChem CID16744211
Molecular FormulaC13H18F2O4S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name(3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene
SMILESCCOC(CC(F)(F)S(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C13H18F2O4S/c1-3-18-12(19-4-2)10-13(14,15)20(16,17)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeySXBHPXZIPCLWEK-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
Benzenesulfonyl-difluoro-acetic acid methyl ester
CID 17999084
6,6-Difluoro-6-(phenylsulfonyl)hexyl acetate
CID 163297744
4,4-Difluoro-4-(phenylsulfonyl)butyl methyl carbonate
CID 163297775
5-(benzenesulfonyl)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyran
CID 14913023
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791

Frequently Asked Questions

What is the IUPAC name of (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene?
The IUPAC name of (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene (CID 16744211) is (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene.
What is the SMILES notation for (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene?
The canonical SMILES for (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene is CCOC(CC(F)(F)S(=O)(=O)c1ccccc1)OCC.
What is the InChIKey of (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene?
The InChIKey is SXBHPXZIPCLWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O4S/c1-3-18-12(19-4-2)10-13(14,15)20(16,17)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene?
(3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene has a molecular weight of 308.35 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-diethoxy-1,1-difluoropropyl)sulfonylbenzene is sourced from PubChem (CID 16744211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).