4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol

C14H22O6S — CID 65148516

IUPAC4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
SMILESCOc1ccc(C(O)CCCS(C)(=O)=O)c(OC)c1OC
InChIInChI=1S/C14H22O6S/c1-18-12-8-7-10(13(19-2)14(12)20-3)11(15)6-5-9-21(4,16)17/h7-8,11,15H,5-6,9H2,1-4H3
InChIKeyZRLUIRGSTQNHGA-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.57
Rot. Bonds8

About 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol

4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol (PubChem CID 65148516) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol.

Molecular Properties

Compound Name4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
PubChem CID65148516
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
SMILESCOc1ccc(C(O)CCCS(C)(=O)=O)c(OC)c1OC
InChIInChI=1S/C14H22O6S/c1-18-12-8-7-10(13(19-2)14(12)20-3)11(15)6-5-9-21(4,16)17/h7-8,11,15H,5-6,9H2,1-4H3
InChIKeyZRLUIRGSTQNHGA-UHFFFAOYSA-N
XLogP1.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 65145489
1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 115780241
(1R)-3-amino-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 97051483
4-methoxy-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol
CID 103028273
1-(5-chloro-2-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 115790708
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 61082565
2-propan-2-yloxy-1-(2,3,4-trimethoxyphenyl)ethanol
CID 79566977
3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 65148029
1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol
CID 65145596
1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 105082597
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-1-ol
CID 65097851
1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65147990

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol?
The IUPAC name of 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol (CID 65148516) is 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol.
What is the SMILES notation for 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol?
The canonical SMILES for 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol is COc1ccc(C(O)CCCS(C)(=O)=O)c(OC)c1OC.
What is the InChIKey of 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol?
The InChIKey is ZRLUIRGSTQNHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S/c1-18-12-8-7-10(13(19-2)14(12)20-3)11(15)6-5-9-21(4,16)17/h7-8,11,15H,5-6,9H2,1-4H3.
What are the key properties of 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol?
4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol has a molecular weight of 318.39 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol is sourced from PubChem (CID 65148516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).