4-methylsulfonyl-1-propoxybutan-2-ol

C8H18O4S — CID 62605817

IUPAC4-methylsulfonyl-1-propoxybutan-2-ol
SMILESCCCOCC(O)CCS(C)(=O)=O
InChIInChI=1S/C8H18O4S/c1-3-5-12-7-8(9)4-6-13(2,10)11/h8-9H,3-7H2,1-2H3
InChIKeyLPAWMLWFAGTRTL-UHFFFAOYSA-N
MW210.29 g/mol
LogP0.21
Rot. Bonds7

About 4-methylsulfonyl-1-propoxybutan-2-ol

4-methylsulfonyl-1-propoxybutan-2-ol (PubChem CID 62605817) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 4-methylsulfonyl-1-propoxybutan-2-ol.

Molecular Properties

Compound Name4-methylsulfonyl-1-propoxybutan-2-ol
PubChem CID62605817
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name4-methylsulfonyl-1-propoxybutan-2-ol
SMILESCCCOCC(O)CCS(C)(=O)=O
InChIInChI=1S/C8H18O4S/c1-3-5-12-7-8(9)4-6-13(2,10)11/h8-9H,3-7H2,1-2H3
InChIKeyLPAWMLWFAGTRTL-UHFFFAOYSA-N
XLogP0.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Butylsulfinyl)-3-ethoxy-2-propanol
CID 2842988
3-Butoxy-2-hydroxypropane-1-sulfonic acid
CID 100902
4-(Fluoromethylsulfonyl)-1-propoxy-4-(trifluoromethylsulfonyl)butan-2-ol
CID 117743735
3-Butylsulfonylpropane-1,2-diol
CID 102143615
trans-3-Hydroxy-methoxy-sulfolane
CID 129786162
5-Methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol
CID 103216681
5-Ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol
CID 103216845
5-Methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-ol
CID 103473986
1-(Butylsulfinyl)-3-isopropoxy-2-propanol
CID 2842570
1-(Butylsulfonyl)-3-ethoxy-2-propanol
CID 2842725
1-(Butylsulfonyl)-3-isopropoxy-2-propanol
CID 2843073
3-Butoxy-2-hydroxypropane-1-sulfonate
CID 18335816

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-propoxybutan-2-ol?
The IUPAC name of 4-methylsulfonyl-1-propoxybutan-2-ol (CID 62605817) is 4-methylsulfonyl-1-propoxybutan-2-ol.
What is the SMILES notation for 4-methylsulfonyl-1-propoxybutan-2-ol?
The canonical SMILES for 4-methylsulfonyl-1-propoxybutan-2-ol is CCCOCC(O)CCS(C)(=O)=O.
What is the InChIKey of 4-methylsulfonyl-1-propoxybutan-2-ol?
The InChIKey is LPAWMLWFAGTRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-3-5-12-7-8(9)4-6-13(2,10)11/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-methylsulfonyl-1-propoxybutan-2-ol?
4-methylsulfonyl-1-propoxybutan-2-ol has a molecular weight of 210.29 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-propoxybutan-2-ol is sourced from PubChem (CID 62605817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).