2,3-bis(methylsulfonyl)propan-1-ol

C5H12O5S2 — CID 54463272

IUPAC2,3-bis(methylsulfonyl)propan-1-ol
SMILESCS(=O)(=O)CC(CO)S(C)(=O)=O
InChIInChI=1S/C5H12O5S2/c1-11(7,8)4-5(3-6)12(2,9)10/h5-6H,3-4H2,1-2H3
InChIKeyHYNUNNGHOIVLMJ-UHFFFAOYSA-N
MW216.28 g/mol
LogP-1.56
Rot. Bonds4

About 2,3-bis(methylsulfonyl)propan-1-ol

2,3-bis(methylsulfonyl)propan-1-ol (PubChem CID 54463272) has the molecular formula C5H12O5S2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,3-bis(methylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name2,3-bis(methylsulfonyl)propan-1-ol
PubChem CID54463272
Molecular FormulaC5H12O5S2
Molecular Weight216.28 g/mol
Exact Mass216.01
IUPAC Name2,3-bis(methylsulfonyl)propan-1-ol
SMILESCS(=O)(=O)CC(CO)S(C)(=O)=O
InChIInChI=1S/C5H12O5S2/c1-11(7,8)4-5(3-6)12(2,9)10/h5-6H,3-4H2,1-2H3
InChIKeyHYNUNNGHOIVLMJ-UHFFFAOYSA-N
XLogP-1.56
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methylsulfonyl)propan-1-ol?
The IUPAC name of 2,3-bis(methylsulfonyl)propan-1-ol (CID 54463272) is 2,3-bis(methylsulfonyl)propan-1-ol.
What is the SMILES notation for 2,3-bis(methylsulfonyl)propan-1-ol?
The canonical SMILES for 2,3-bis(methylsulfonyl)propan-1-ol is CS(=O)(=O)CC(CO)S(C)(=O)=O.
What is the InChIKey of 2,3-bis(methylsulfonyl)propan-1-ol?
The InChIKey is HYNUNNGHOIVLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O5S2/c1-11(7,8)4-5(3-6)12(2,9)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,3-bis(methylsulfonyl)propan-1-ol?
2,3-bis(methylsulfonyl)propan-1-ol has a molecular weight of 216.28 g/mol, XLogP of -1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methylsulfonyl)propan-1-ol is sourced from PubChem (CID 54463272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).