4-oxo-4-pentan-3-yloxybutane-1-sulfinate

C9H17O4S- — CID 91429942

IUPAC4-oxo-4-pentan-3-yloxybutane-1-sulfinate
SMILESCCC(CC)OC(=O)CCCS(=O)[O-]
InChIInChI=1S/C9H18O4S/c1-3-8(4-2)13-9(10)6-5-7-14(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1
InChIKeyBDLJMLLPRPAMNJ-UHFFFAOYSA-M
MW221.30 g/mol
LogP1.38
Rot. Bonds7

About 4-oxo-4-pentan-3-yloxybutane-1-sulfinate

4-oxo-4-pentan-3-yloxybutane-1-sulfinate (PubChem CID 91429942) has the molecular formula C9H17O4S- and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-oxo-4-pentan-3-yloxybutane-1-sulfinate.

Molecular Properties

Compound Name4-oxo-4-pentan-3-yloxybutane-1-sulfinate
PubChem CID91429942
Molecular FormulaC9H17O4S-
Molecular Weight221.30 g/mol
Exact Mass221.09
IUPAC Name4-oxo-4-pentan-3-yloxybutane-1-sulfinate
SMILESCCC(CC)OC(=O)CCCS(=O)[O-]
InChIInChI=1S/C9H18O4S/c1-3-8(4-2)13-9(10)6-5-7-14(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1
InChIKeyBDLJMLLPRPAMNJ-UHFFFAOYSA-M
XLogP1.38
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-4-oxobutane-1-sulfinate
CID 91540946
diheptan-3-yl nonanedioate
CID 91752130
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
1-hydroxybutan-2-yl docosanoate
CID 162164384
5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
dioctan-3-yl butanedioate
CID 22101652
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
3-octadecanoyloxypentanoic acid
CID 138205096

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-pentan-3-yloxybutane-1-sulfinate?
The IUPAC name of 4-oxo-4-pentan-3-yloxybutane-1-sulfinate (CID 91429942) is 4-oxo-4-pentan-3-yloxybutane-1-sulfinate.
What is the SMILES notation for 4-oxo-4-pentan-3-yloxybutane-1-sulfinate?
The canonical SMILES for 4-oxo-4-pentan-3-yloxybutane-1-sulfinate is CCC(CC)OC(=O)CCCS(=O)[O-].
What is the InChIKey of 4-oxo-4-pentan-3-yloxybutane-1-sulfinate?
The InChIKey is BDLJMLLPRPAMNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O4S/c1-3-8(4-2)13-9(10)6-5-7-14(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 4-oxo-4-pentan-3-yloxybutane-1-sulfinate?
4-oxo-4-pentan-3-yloxybutane-1-sulfinate has a molecular weight of 221.30 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-pentan-3-yloxybutane-1-sulfinate is sourced from PubChem (CID 91429942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).