4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid

C13H18O7S — CID 43807853

IUPAC4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
SMILESCCS(=O)(=O)CCOc1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H18O7S/c1-4-21(16,17)6-5-20-12-10(18-2)7-9(13(14)15)8-11(12)19-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyCBAZXAQAFFELOS-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.22
Rot. Bonds8

About 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid

4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid (PubChem CID 43807853) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
PubChem CID43807853
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
SMILESCCS(=O)(=O)CCOc1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H18O7S/c1-4-21(16,17)6-5-20-12-10(18-2)7-9(13(14)15)8-11(12)19-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyCBAZXAQAFFELOS-UHFFFAOYSA-N
XLogP1.22
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
CID 106721769
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382
3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
CID 62265882
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid (CID 43807853) is 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid is CCS(=O)(=O)CCOc1c(OC)cc(C(=O)O)cc1OC.
What is the InChIKey of 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid?
The InChIKey is CBAZXAQAFFELOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7S/c1-4-21(16,17)6-5-20-12-10(18-2)7-9(13(14)15)8-11(12)19-3/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid?
4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid has a molecular weight of 318.35 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 43807853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).