[3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol

C18H20O6S — CID 118619324

IUPAC[3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol
SMILESCS(=O)(=O)CCCOc1ccc2c(c1)OCOc1ccc(CO)cc1-2
InChIInChI=1S/C18H20O6S/c1-25(20,21)8-2-7-22-14-4-5-15-16-9-13(11-19)3-6-17(16)23-12-24-18(15)10-14/h3-6,9-10,19H,2,7-8,11-12H2,1H3
InChIKeyRBMOQRBAKAFIAY-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.39
Rot. Bonds6

About [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol

[3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol (PubChem CID 118619324) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol.

Molecular Properties

Compound Name[3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol
PubChem CID118619324
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name[3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol
SMILESCS(=O)(=O)CCCOc1ccc2c(c1)OCOc1ccc(CO)cc1-2
InChIInChI=1S/C18H20O6S/c1-25(20,21)8-2-7-22-14-4-5-15-16-9-13(11-19)3-6-17(16)23-12-24-18(15)10-14/h3-6,9-10,19H,2,7-8,11-12H2,1H3
InChIKeyRBMOQRBAKAFIAY-UHFFFAOYSA-N
XLogP2.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol?
The IUPAC name of [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol (CID 118619324) is [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol.
What is the SMILES notation for [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol?
The canonical SMILES for [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol is CS(=O)(=O)CCCOc1ccc2c(c1)OCOc1ccc(CO)cc1-2.
What is the InChIKey of [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol?
The InChIKey is RBMOQRBAKAFIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-25(20,21)8-2-7-22-14-4-5-15-16-9-13(11-19)3-6-17(16)23-12-24-18(15)10-14/h3-6,9-10,19H,2,7-8,11-12H2,1H3.
What are the key properties of [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol?
[3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol has a molecular weight of 364.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol is sourced from PubChem (CID 118619324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).