3-oxo-3-propan-2-yloxypropane-1-sulfonate

C6H11O5S- — CID 156663671

IUPAC3-oxo-3-propan-2-yloxypropane-1-sulfonate
SMILESCC(C)OC(=O)CCS(=O)(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-5(2)11-6(7)3-4-12(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)/p-1
InChIKeyGXGDUPFYSMOINF-UHFFFAOYSA-M
MW195.22 g/mol
LogP-0.13
Rot. Bonds4

About 3-oxo-3-propan-2-yloxypropane-1-sulfonate

3-oxo-3-propan-2-yloxypropane-1-sulfonate (PubChem CID 156663671) has the molecular formula C6H11O5S- and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-oxo-3-propan-2-yloxypropane-1-sulfonate.

Molecular Properties

Compound Name3-oxo-3-propan-2-yloxypropane-1-sulfonate
PubChem CID156663671
Molecular FormulaC6H11O5S-
Molecular Weight195.22 g/mol
Exact Mass195.03
IUPAC Name3-oxo-3-propan-2-yloxypropane-1-sulfonate
SMILESCC(C)OC(=O)CCS(=O)(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-5(2)11-6(7)3-4-12(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)/p-1
InChIKeyGXGDUPFYSMOINF-UHFFFAOYSA-M
XLogP-0.13
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-chlorosulfonylpropanoate
CID 21395637
propan-2-yl 3-morpholin-4-ylsulfonylpropanoate
CID 112724899
bis((3-oxo-3-propan-2-yloxypropyl)tin(3+));trisulfide
CID 173205238
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
propan-2-yl 4-chloro-4-oxobutanoate
CID 15209176
propan-2-yl 4-chlorobutanoate
CID 527700
propan-2-yl 4-sulfanylbutanoate
CID 57187047
(Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid
CID 118014624
propan-2-yl undecanoate
CID 3016538
propan-2-yl 6-methylheptanoate
CID 23338189
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid
CID 117098069

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-propan-2-yloxypropane-1-sulfonate?
The IUPAC name of 3-oxo-3-propan-2-yloxypropane-1-sulfonate (CID 156663671) is 3-oxo-3-propan-2-yloxypropane-1-sulfonate.
What is the SMILES notation for 3-oxo-3-propan-2-yloxypropane-1-sulfonate?
The canonical SMILES for 3-oxo-3-propan-2-yloxypropane-1-sulfonate is CC(C)OC(=O)CCS(=O)(=O)[O-].
What is the InChIKey of 3-oxo-3-propan-2-yloxypropane-1-sulfonate?
The InChIKey is GXGDUPFYSMOINF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5S/c1-5(2)11-6(7)3-4-12(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)/p-1.
What are the key properties of 3-oxo-3-propan-2-yloxypropane-1-sulfonate?
3-oxo-3-propan-2-yloxypropane-1-sulfonate has a molecular weight of 195.22 g/mol, XLogP of -0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-propan-2-yloxypropane-1-sulfonate is sourced from PubChem (CID 156663671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).