3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol

C12H17NO4S — CID 64630825

IUPAC3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESCC(CS(C)(=O)=O)NC1COc2cc(O)ccc21
InChIInChI=1S/C12H17NO4S/c1-8(7-18(2,15)16)13-11-6-17-12-5-9(14)3-4-10(11)12/h3-5,8,11,13-14H,6-7H2,1-2H3
InChIKeyFXRPBXDJKSZTII-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.85
Rot. Bonds4

About 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol

3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 64630825) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol
PubChem CID64630825
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESCC(CS(C)(=O)=O)NC1COc2cc(O)ccc21
InChIInChI=1S/C12H17NO4S/c1-8(7-18(2,15)16)13-11-6-17-12-5-9(14)3-4-10(11)12/h3-5,8,11,13-14H,6-7H2,1-2H3
InChIKeyFXRPBXDJKSZTII-UHFFFAOYSA-N
XLogP0.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol (CID 64630825) is 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol is CC(CS(C)(=O)=O)NC1COc2cc(O)ccc21.
What is the InChIKey of 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is FXRPBXDJKSZTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8(7-18(2,15)16)13-11-6-17-12-5-9(14)3-4-10(11)12/h3-5,8,11,13-14H,6-7H2,1-2H3.
What are the key properties of 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol?
3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 271.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 64630825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).