1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid

C14H14O5S — CID 60693277

IUPAC1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid
SMILESCS(=O)(=O)CCOc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C14H14O5S/c1-20(17,18)9-8-19-13-11-5-3-2-4-10(11)6-7-12(13)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyDKYLLXOLGNCAMK-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.96
Rot. Bonds5

About 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid

1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid (PubChem CID 60693277) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid
PubChem CID60693277
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid
SMILESCS(=O)(=O)CCOc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C14H14O5S/c1-20(17,18)9-8-19-13-11-5-3-2-4-10(11)6-7-12(13)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyDKYLLXOLGNCAMK-UHFFFAOYSA-N
XLogP1.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid
CID 63464162
1-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702048
1-pent-3-ynoxynaphthalene-2-carboxylic acid
CID 113455142
1-(3,3,3-trifluoropropoxy)naphthalene-2-carboxylic acid
CID 62034235
1-(2-methoxyethoxymethoxy)naphthalene-2-carboxylic acid
CID 68977043
1-(2-hydroxy-2-methylpropoxy)naphthalene-2-carboxylic acid
CID 61379131
1-(methanesulfonamido)naphthalene-2-carboxylic acid
CID 151146757
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene
CID 54915025
1-[(3-methyl-1,2-oxazol-5-yl)methoxy]naphthalene-2-carboxylic acid
CID 60682901
1-pyridin-2-yloxynaphthalene-2-carboxylic acid
CID 61396185
1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone
CID 43475231

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid (CID 60693277) is 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid is CS(=O)(=O)CCOc1c(C(=O)O)ccc2ccccc12.
What is the InChIKey of 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid?
The InChIKey is DKYLLXOLGNCAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-20(17,18)9-8-19-13-11-5-3-2-4-10(11)6-7-12(13)14(15)16/h2-7H,8-9H2,1H3,(H,15,16).
What are the key properties of 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid?
1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid is sourced from PubChem (CID 60693277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).