(2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate

C17H18O4S — CID 26948950

IUPAC(2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H18O4S/c1-2-20-16-8-3-4-9-17(16)21-22(18,19)15-11-10-13-6-5-7-14(13)12-15/h3-4,8-12H,2,5-7H2,1H3
InChIKeyPQWCTQNSCJRCHH-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.34
Rot. Bonds5

About (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate

(2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate (PubChem CID 26948950) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate
PubChem CID26948950
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H18O4S/c1-2-20-16-8-3-4-9-17(16)21-22(18,19)15-11-10-13-6-5-7-14(13)12-15/h3-4,8-12H,2,5-7H2,1H3
InChIKeyPQWCTQNSCJRCHH-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate?
The IUPAC name of (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate (CID 26948950) is (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate.
What is the SMILES notation for (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate?
The canonical SMILES for (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate is CCOc1ccccc1OS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate?
The InChIKey is PQWCTQNSCJRCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-2-20-16-8-3-4-9-17(16)21-22(18,19)15-11-10-13-6-5-7-14(13)12-15/h3-4,8-12H,2,5-7H2,1H3.
What are the key properties of (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate?
(2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate has a molecular weight of 318.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate is sourced from PubChem (CID 26948950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).