4-propan-2-ylsulfonyloxane-4-carbaldehyde

C9H16O4S — CID 115032110

IUPAC4-propan-2-ylsulfonyloxane-4-carbaldehyde
SMILESCC(C)S(=O)(=O)C1(C=O)CCOCC1
InChIInChI=1S/C9H16O4S/c1-8(2)14(11,12)9(7-10)3-5-13-6-4-9/h7-8H,3-6H2,1-2H3
InChIKeyDFHDPTMRVPWOLJ-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.56
Rot. Bonds3

About 4-propan-2-ylsulfonyloxane-4-carbaldehyde

4-propan-2-ylsulfonyloxane-4-carbaldehyde (PubChem CID 115032110) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyloxane-4-carbaldehyde.

Molecular Properties

Compound Name4-propan-2-ylsulfonyloxane-4-carbaldehyde
PubChem CID115032110
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name4-propan-2-ylsulfonyloxane-4-carbaldehyde
SMILESCC(C)S(=O)(=O)C1(C=O)CCOCC1
InChIInChI=1S/C9H16O4S/c1-8(2)14(11,12)9(7-10)3-5-13-6-4-9/h7-8H,3-6H2,1-2H3
InChIKeyDFHDPTMRVPWOLJ-UHFFFAOYSA-N
XLogP0.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methylpropanoyl)oxan-4-yl]formamide
CID 156741404
(1-propan-2-ylsulfonylcyclobutyl)methanol
CID 117037527
4-(dimethylamino)oxane-4-carbaldehyde
CID 115012260
1-propan-2-yl-1-propan-2-ylsulfonylcyclopropane
CID 130465511
4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane
CID 106734558
4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde
CID 84766671
3-(propan-2-ylsulfonylamino)oxolane-3-carboxylic acid
CID 64888098
4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carbaldehyde
CID 62392495
1-propan-2-ylsulfonyl-1-propylcyclooctane
CID 123157510
3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde
CID 62276953
4-[formyl(propan-2-yl)amino]-8-oxaspiro[4.5]decane-4-carboxylic acid
CID 114244759
4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde
CID 62392151

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonyloxane-4-carbaldehyde?
The IUPAC name of 4-propan-2-ylsulfonyloxane-4-carbaldehyde (CID 115032110) is 4-propan-2-ylsulfonyloxane-4-carbaldehyde.
What is the SMILES notation for 4-propan-2-ylsulfonyloxane-4-carbaldehyde?
The canonical SMILES for 4-propan-2-ylsulfonyloxane-4-carbaldehyde is CC(C)S(=O)(=O)C1(C=O)CCOCC1.
What is the InChIKey of 4-propan-2-ylsulfonyloxane-4-carbaldehyde?
The InChIKey is DFHDPTMRVPWOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-8(2)14(11,12)9(7-10)3-5-13-6-4-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-ylsulfonyloxane-4-carbaldehyde?
4-propan-2-ylsulfonyloxane-4-carbaldehyde has a molecular weight of 220.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyloxane-4-carbaldehyde is sourced from PubChem (CID 115032110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).