1,1-diethoxy-2-hydroxypentane-3-sulfonamide

C9H21NO5S — CID 121284781

IUPAC1,1-diethoxy-2-hydroxypentane-3-sulfonamide
SMILESCCOC(OCC)C(O)C(CC)S(N)(=O)=O
InChIInChI=1S/C9H21NO5S/c1-4-7(16(10,12)13)8(11)9(14-5-2)15-6-3/h7-9,11H,4-6H2,1-3H3,(H2,10,12,13)
InChIKeyMCOSDVIGAJVFAQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP-0.19
Rot. Bonds8

About 1,1-diethoxy-2-hydroxypentane-3-sulfonamide

1,1-diethoxy-2-hydroxypentane-3-sulfonamide (PubChem CID 121284781) has the molecular formula C9H21NO5S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1,1-diethoxy-2-hydroxypentane-3-sulfonamide.

Molecular Properties

Compound Name1,1-diethoxy-2-hydroxypentane-3-sulfonamide
PubChem CID121284781
Molecular FormulaC9H21NO5S
Molecular Weight255.34 g/mol
Exact Mass255.11
IUPAC Name1,1-diethoxy-2-hydroxypentane-3-sulfonamide
SMILESCCOC(OCC)C(O)C(CC)S(N)(=O)=O
InChIInChI=1S/C9H21NO5S/c1-4-7(16(10,12)13)8(11)9(14-5-2)15-6-3/h7-9,11H,4-6H2,1-3H3,(H2,10,12,13)
InChIKeyMCOSDVIGAJVFAQ-UHFFFAOYSA-N
XLogP-0.19
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-hydroxypentane-3-sulfonamide?
The IUPAC name of 1,1-diethoxy-2-hydroxypentane-3-sulfonamide (CID 121284781) is 1,1-diethoxy-2-hydroxypentane-3-sulfonamide.
What is the SMILES notation for 1,1-diethoxy-2-hydroxypentane-3-sulfonamide?
The canonical SMILES for 1,1-diethoxy-2-hydroxypentane-3-sulfonamide is CCOC(OCC)C(O)C(CC)S(N)(=O)=O.
What is the InChIKey of 1,1-diethoxy-2-hydroxypentane-3-sulfonamide?
The InChIKey is MCOSDVIGAJVFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO5S/c1-4-7(16(10,12)13)8(11)9(14-5-2)15-6-3/h7-9,11H,4-6H2,1-3H3,(H2,10,12,13).
What are the key properties of 1,1-diethoxy-2-hydroxypentane-3-sulfonamide?
1,1-diethoxy-2-hydroxypentane-3-sulfonamide has a molecular weight of 255.34 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-hydroxypentane-3-sulfonamide is sourced from PubChem (CID 121284781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).