1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone

C14H20O5S — CID 60776413

IUPAC1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
SMILESCOCCCS(=O)(=O)Cc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C14H20O5S/c1-11(15)12-5-6-14(19-3)13(9-12)10-20(16,17)8-4-7-18-2/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyNTEWNSIRBOBSQO-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.85
Rot. Bonds8

About 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone

1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone (PubChem CID 60776413) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
PubChem CID60776413
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
SMILESCOCCCS(=O)(=O)Cc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C14H20O5S/c1-11(15)12-5-6-14(19-3)13(9-12)10-20(16,17)8-4-7-18-2/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyNTEWNSIRBOBSQO-UHFFFAOYSA-N
XLogP1.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745
ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate
CID 60730472
[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
CID 65344155
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-[2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]ethyl]pyridin-2-one
CID 167849118
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
CID 64646928
methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate
CID 102766381
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone (CID 60776413) is 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone is COCCCS(=O)(=O)Cc1cc(C(C)=O)ccc1OC.
What is the InChIKey of 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone?
The InChIKey is NTEWNSIRBOBSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-11(15)12-5-6-14(19-3)13(9-12)10-20(16,17)8-4-7-18-2/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone?
1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone has a molecular weight of 300.38 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 60776413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).