2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol

C26H28O6S2 — CID 123605288

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol
SMILESCCc1ccc(C2CC(O)CC(S(=O)(=O)c3cccs3)O2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H28O6S2/c1-2-18-6-7-19(14-20(18)12-17-5-8-22-24(13-17)31-10-9-30-22)23-15-21(27)16-25(32-23)34(28,29)26-4-3-11-33-26/h3-8,11,13-14,21,23,25,27H,2,9-10,12,15-16H2,1H3
InChIKeyHIKXAFRXJLEWBY-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.68
Rot. Bonds6

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol

2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol (PubChem CID 123605288) has the molecular formula C26H28O6S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol
PubChem CID123605288
Molecular FormulaC26H28O6S2
Molecular Weight500.64 g/mol
Exact Mass500.13
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol
SMILESCCc1ccc(C2CC(O)CC(S(=O)(=O)c3cccs3)O2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H28O6S2/c1-2-18-6-7-19(14-20(18)12-17-5-8-22-24(13-17)31-10-9-30-22)23-15-21(27)16-25(32-23)34(28,29)26-4-3-11-33-26/h3-8,11,13-14,21,23,25,27H,2,9-10,12,15-16H2,1H3
InChIKeyHIKXAFRXJLEWBY-UHFFFAOYSA-N
XLogP4.68
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol (CID 123605288) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol is CCc1ccc(C2CC(O)CC(S(=O)(=O)c3cccs3)O2)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol?
The InChIKey is HIKXAFRXJLEWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6S2/c1-2-18-6-7-19(14-20(18)12-17-5-8-22-24(13-17)31-10-9-30-22)23-15-21(27)16-25(32-23)34(28,29)26-4-3-11-33-26/h3-8,11,13-14,21,23,25,27H,2,9-10,12,15-16H2,1H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol has a molecular weight of 500.64 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol is sourced from PubChem (CID 123605288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).