1-butylsulfonyl-3-ethoxypropan-2-ol

C9H20O4S — CID 2842725

IUPAC1-butylsulfonyl-3-ethoxypropan-2-ol
SMILESCCCCS(=O)(=O)CC(O)COCC
InChIInChI=1S/C9H20O4S/c1-3-5-6-14(11,12)8-9(10)7-13-4-2/h9-10H,3-8H2,1-2H3
InChIKeyNRZODCFBQXGNNR-UHFFFAOYSA-N
MW224.32 g/mol
LogP0.60
Rot. Bonds8

About 1-butylsulfonyl-3-ethoxypropan-2-ol

1-butylsulfonyl-3-ethoxypropan-2-ol (PubChem CID 2842725) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-butylsulfonyl-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-butylsulfonyl-3-ethoxypropan-2-ol
PubChem CID2842725
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name1-butylsulfonyl-3-ethoxypropan-2-ol
SMILESCCCCS(=O)(=O)CC(O)COCC
InChIInChI=1S/C9H20O4S/c1-3-5-6-14(11,12)8-9(10)7-13-4-2/h9-10H,3-8H2,1-2H3
InChIKeyNRZODCFBQXGNNR-UHFFFAOYSA-N
XLogP0.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-3-ethoxypropan-2-ol?
The IUPAC name of 1-butylsulfonyl-3-ethoxypropan-2-ol (CID 2842725) is 1-butylsulfonyl-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-butylsulfonyl-3-ethoxypropan-2-ol?
The canonical SMILES for 1-butylsulfonyl-3-ethoxypropan-2-ol is CCCCS(=O)(=O)CC(O)COCC.
What is the InChIKey of 1-butylsulfonyl-3-ethoxypropan-2-ol?
The InChIKey is NRZODCFBQXGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-3-5-6-14(11,12)8-9(10)7-13-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-butylsulfonyl-3-ethoxypropan-2-ol?
1-butylsulfonyl-3-ethoxypropan-2-ol has a molecular weight of 224.32 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-3-ethoxypropan-2-ol is sourced from PubChem (CID 2842725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).