1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene

C14H22O5S — CID 64643692

IUPAC1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene
SMILESCCOC(CCS(=O)(=O)c1cccc(OC)c1)OCC
InChIInChI=1S/C14H22O5S/c1-4-18-14(19-5-2)9-10-20(15,16)13-8-6-7-12(11-13)17-3/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyUKGRAYOGVZXOIA-UHFFFAOYSA-N
MW302.39 g/mol
LogP2.26
Rot. Bonds9

About 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene

1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene (PubChem CID 64643692) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene
PubChem CID64643692
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene
SMILESCCOC(CCS(=O)(=O)c1cccc(OC)c1)OCC
InChIInChI=1S/C14H22O5S/c1-4-18-14(19-5-2)9-10-20(15,16)13-8-6-7-12(11-13)17-3/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyUKGRAYOGVZXOIA-UHFFFAOYSA-N
XLogP2.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-(4-methylheptylsulfonyl)benzene
CID 143090570
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene
CID 64642505
1-(3-methoxyphenyl)sulfonyl-N-propylpentan-2-amine
CID 64645556
(2R)-2-ethoxy-N-(3-methoxyphenyl)sulfonylpropanamide
CID 95276135
1-(2-chloroethylsulfonyl)-3-ethoxybenzene
CID 59921489
1-[2-(3-methoxyphenyl)sulfonylethyl]piperazine
CID 98035714
3-methoxybenzenesulfonamide
CID 14763060
ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate
CID 103485778
3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 107852059
(2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine
CID 95346111

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene?
The IUPAC name of 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene (CID 64643692) is 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene.
What is the SMILES notation for 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene?
The canonical SMILES for 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene is CCOC(CCS(=O)(=O)c1cccc(OC)c1)OCC.
What is the InChIKey of 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene?
The InChIKey is UKGRAYOGVZXOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c1-4-18-14(19-5-2)9-10-20(15,16)13-8-6-7-12(11-13)17-3/h6-8,11,14H,4-5,9-10H2,1-3H3.
What are the key properties of 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene?
1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene has a molecular weight of 302.39 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene is sourced from PubChem (CID 64643692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).