3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid

C19H22O6S — CID 91081623

IUPAC3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1ccc2c(c1)OC[C@@H](COCc1ccccc1)O2
InChIInChI=1S/C19H22O6S/c20-26(21,22)10-4-7-15-8-9-18-19(11-15)24-14-17(25-18)13-23-12-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,20,21,22)/t17-/m1/s1
InChIKeyBVUUTQZBUNPQSH-QGZVFWFLSA-N
MW378.45 g/mol
LogP2.86
Rot. Bonds8

About 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid

3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid (PubChem CID 91081623) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid
PubChem CID91081623
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1ccc2c(c1)OC[C@@H](COCc1ccccc1)O2
InChIInChI=1S/C19H22O6S/c20-26(21,22)10-4-7-15-8-9-18-19(11-15)24-14-17(25-18)13-23-12-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,20,21,22)/t17-/m1/s1
InChIKeyBVUUTQZBUNPQSH-QGZVFWFLSA-N
XLogP2.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 170729691
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate
CID 91303829
(2R)-2-(ethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 129411607
(3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one
CID 170729157
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
CID 84617965
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59079757
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 88633200
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 2137617
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine
CID 175441082
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 57010821

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid (CID 91081623) is 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCc1ccc2c(c1)OC[C@@H](COCc1ccccc1)O2.
What is the InChIKey of 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid?
The InChIKey is BVUUTQZBUNPQSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22O6S/c20-26(21,22)10-4-7-15-8-9-18-19(11-15)24-14-17(25-18)13-23-12-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,20,21,22)/t17-/m1/s1.
What are the key properties of 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid?
3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid has a molecular weight of 378.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91081623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).