5-hydroxypentyl methanesulfonate

C6H14O4S — CID 19894604

IUPAC5-hydroxypentyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCO
InChIInChI=1S/C6H14O4S/c1-11(8,9)10-6-4-2-3-5-7/h7H,2-6H2,1H3
InChIKeyKZWLVSQKGSLLNU-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.13
Rot. Bonds6

About 5-hydroxypentyl methanesulfonate

5-hydroxypentyl methanesulfonate (PubChem CID 19894604) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 5-hydroxypentyl methanesulfonate.

Molecular Properties

Compound Name5-hydroxypentyl methanesulfonate
PubChem CID19894604
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name5-hydroxypentyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCO
InChIInChI=1S/C6H14O4S/c1-11(8,9)10-6-4-2-3-5-7/h7H,2-6H2,1H3
InChIKeyKZWLVSQKGSLLNU-UHFFFAOYSA-N
XLogP0.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate
CID 118575706
4-hydroxybutyl methanesulfonate;methane;methanesulfinate
CID 167701723
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
butane-1,4-diol;methyl methanesulfonate
CID 175275162
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
12-hydroxydodecyl sulfate
CID 167388974
lithium 5-hydroxypentyl sulfate
CID 23563916
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
8-ethoxyoctyl methanesulfonate
CID 139711328
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate
CID 23617416
methane;pentyl methanesulfonate
CID 158804088
9-(methylamino)nonyl methanesulfonate
CID 122424861

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl methanesulfonate?
The IUPAC name of 5-hydroxypentyl methanesulfonate (CID 19894604) is 5-hydroxypentyl methanesulfonate.
What is the SMILES notation for 5-hydroxypentyl methanesulfonate?
The canonical SMILES for 5-hydroxypentyl methanesulfonate is CS(=O)(=O)OCCCCCO.
What is the InChIKey of 5-hydroxypentyl methanesulfonate?
The InChIKey is KZWLVSQKGSLLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-11(8,9)10-6-4-2-3-5-7/h7H,2-6H2,1H3.
What are the key properties of 5-hydroxypentyl methanesulfonate?
5-hydroxypentyl methanesulfonate has a molecular weight of 182.24 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl methanesulfonate is sourced from PubChem (CID 19894604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).