4,4-bis(methylsulfonyl)butan-1-ol

C6H14O5S2 — CID 87901824

IUPAC4,4-bis(methylsulfonyl)butan-1-ol
SMILESCS(=O)(=O)C(CCCO)S(C)(=O)=O
InChIInChI=1S/C6H14O5S2/c1-12(8,9)6(4-3-5-7)13(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyLDTOXAVDUJCZRJ-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.83
Rot. Bonds5

About 4,4-bis(methylsulfonyl)butan-1-ol

4,4-bis(methylsulfonyl)butan-1-ol (PubChem CID 87901824) has the molecular formula C6H14O5S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4,4-bis(methylsulfonyl)butan-1-ol.

Molecular Properties

Compound Name4,4-bis(methylsulfonyl)butan-1-ol
PubChem CID87901824
Molecular FormulaC6H14O5S2
Molecular Weight230.31 g/mol
Exact Mass230.03
IUPAC Name4,4-bis(methylsulfonyl)butan-1-ol
SMILESCS(=O)(=O)C(CCCO)S(C)(=O)=O
InChIInChI=1S/C6H14O5S2/c1-12(8,9)6(4-3-5-7)13(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyLDTOXAVDUJCZRJ-UHFFFAOYSA-N
XLogP-0.83
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(methylsulfonyl)butan-1-ol?
The IUPAC name of 4,4-bis(methylsulfonyl)butan-1-ol (CID 87901824) is 4,4-bis(methylsulfonyl)butan-1-ol.
What is the SMILES notation for 4,4-bis(methylsulfonyl)butan-1-ol?
The canonical SMILES for 4,4-bis(methylsulfonyl)butan-1-ol is CS(=O)(=O)C(CCCO)S(C)(=O)=O.
What is the InChIKey of 4,4-bis(methylsulfonyl)butan-1-ol?
The InChIKey is LDTOXAVDUJCZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S2/c1-12(8,9)6(4-3-5-7)13(2,10)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 4,4-bis(methylsulfonyl)butan-1-ol?
4,4-bis(methylsulfonyl)butan-1-ol has a molecular weight of 230.31 g/mol, XLogP of -0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(methylsulfonyl)butan-1-ol is sourced from PubChem (CID 87901824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).