1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid

C16H22O4S — CID 106727810

IUPAC1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCCCS(=O)(=O)CCC1(C(=O)O)CCCc2ccccc21
InChIInChI=1S/C16H22O4S/c1-2-11-21(19,20)12-10-16(15(17)18)9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8H,2,5,7,9-12H2,1H3,(H,17,18)
InChIKeyNDRFTAYDOZELNV-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.56
Rot. Bonds6

About 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid

1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 106727810) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID106727810
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCCCS(=O)(=O)CCC1(C(=O)O)CCCc2ccccc21
InChIInChI=1S/C16H22O4S/c1-2-11-21(19,20)12-10-16(15(17)18)9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8H,2,5,7,9-12H2,1H3,(H,17,18)
InChIKeyNDRFTAYDOZELNV-UHFFFAOYSA-N
XLogP2.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 106727810) is 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid is CCCS(=O)(=O)CCC1(C(=O)O)CCCc2ccccc21.
What is the InChIKey of 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is NDRFTAYDOZELNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-2-11-21(19,20)12-10-16(15(17)18)9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8H,2,5,7,9-12H2,1H3,(H,17,18).
What are the key properties of 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 106727810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).