pentan-3-yl propyl sulfate

C8H18O4S — CID 174914441

IUPACpentan-3-yl propyl sulfate
SMILESCCCOS(=O)(=O)OC(CC)CC
InChIInChI=1S/C8H18O4S/c1-4-7-11-13(9,10)12-8(5-2)6-3/h8H,4-7H2,1-3H3
InChIKeyNFPTVUBIUBLWOV-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.86
Rot. Bonds7

About pentan-3-yl propyl sulfate

pentan-3-yl propyl sulfate (PubChem CID 174914441) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is pentan-3-yl propyl sulfate.

Molecular Properties

Compound Namepentan-3-yl propyl sulfate
PubChem CID174914441
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Namepentan-3-yl propyl sulfate
SMILESCCCOS(=O)(=O)OC(CC)CC
InChIInChI=1S/C8H18O4S/c1-4-7-11-13(9,10)12-8(5-2)6-3/h8H,4-7H2,1-3H3
InChIKeyNFPTVUBIUBLWOV-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dihexan-3-yl sulfate
CID 19695163
dodecyl tetratriacontan-17-yl sulfate
CID 175535466
ethyl propyl sulfate;hydrochloride
CID 175489043
2-fluoroethyl propyl sulfate
CID 166171774
propyl hydrogen sulfate;hydrate
CID 88639002
dimethylamino propyl sulfate
CID 165093192
propoxysulfonyloxysulfonyl ethanesulfonate
CID 150088008
methanamine;propyl hydrogen sulfate
CID 174898654
propyl propane-2-sulfonate
CID 19702370
azanium pentan-3-yl sulfate
CID 141001545
1-ethoxysulfonylsulfonyloxypropane
CID 90767531
azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl propyl sulfate?
The IUPAC name of pentan-3-yl propyl sulfate (CID 174914441) is pentan-3-yl propyl sulfate.
What is the SMILES notation for pentan-3-yl propyl sulfate?
The canonical SMILES for pentan-3-yl propyl sulfate is CCCOS(=O)(=O)OC(CC)CC.
What is the InChIKey of pentan-3-yl propyl sulfate?
The InChIKey is NFPTVUBIUBLWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-4-7-11-13(9,10)12-8(5-2)6-3/h8H,4-7H2,1-3H3.
What are the key properties of pentan-3-yl propyl sulfate?
pentan-3-yl propyl sulfate has a molecular weight of 210.29 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl propyl sulfate is sourced from PubChem (CID 174914441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).