3-methylsulfonylprop-1-en-2-olate

C4H7O3S- — CID 148549608

IUPAC3-methylsulfonylprop-1-en-2-olate
SMILESC=C([O-])CS(C)(=O)=O
InChIInChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h5H,1,3H2,2H3/p-1
InChIKeyKBLXCEYWFAMKDP-UHFFFAOYSA-M
MW135.16 g/mol
LogP-1.10
Rot. Bonds2

About 3-methylsulfonylprop-1-en-2-olate

3-methylsulfonylprop-1-en-2-olate (PubChem CID 148549608) has the molecular formula C4H7O3S- and a molecular weight of 135.16 g/mol. Its IUPAC name is 3-methylsulfonylprop-1-en-2-olate.

Molecular Properties

Compound Name3-methylsulfonylprop-1-en-2-olate
PubChem CID148549608
Molecular FormulaC4H7O3S-
Molecular Weight135.16 g/mol
Exact Mass135.01
IUPAC Name3-methylsulfonylprop-1-en-2-olate
SMILESC=C([O-])CS(C)(=O)=O
InChIInChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h5H,1,3H2,2H3/p-1
InChIKeyKBLXCEYWFAMKDP-UHFFFAOYSA-M
XLogP-1.10
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Prop-1-en-2-yl ethanesulfonate
CID 139885974
3-Methylsulfonylprop-1-en-2-ol
CID 148549609
3-Propan-2-ylsulfonylprop-1-en-2-ol
CID 158782107
3-Ethylsulfonylprop-1-en-2-ol
CID 164832283
3-methoxy-2H-thiete 1,1-dioxide
CID 12333711
1-Propylsulfonylprop-1-en-2-ol
CID 170920726
1-Ethylsulfonylprop-1-en-2-ol
CID 170923766

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylprop-1-en-2-olate?
The IUPAC name of 3-methylsulfonylprop-1-en-2-olate (CID 148549608) is 3-methylsulfonylprop-1-en-2-olate.
What is the SMILES notation for 3-methylsulfonylprop-1-en-2-olate?
The canonical SMILES for 3-methylsulfonylprop-1-en-2-olate is C=C([O-])CS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonylprop-1-en-2-olate?
The InChIKey is KBLXCEYWFAMKDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h5H,1,3H2,2H3/p-1.
What are the key properties of 3-methylsulfonylprop-1-en-2-olate?
3-methylsulfonylprop-1-en-2-olate has a molecular weight of 135.16 g/mol, XLogP of -1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylprop-1-en-2-olate is sourced from PubChem (CID 148549608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).