dihexan-3-yl sulfate

C12H26O4S — CID 19695163

IUPACdihexan-3-yl sulfate
SMILESCCCC(CC)OS(=O)(=O)OC(CC)CCC
InChIInChI=1S/C12H26O4S/c1-5-9-11(7-3)15-17(13,14)16-12(8-4)10-6-2/h11-12H,5-10H2,1-4H3
InChIKeyPGYOVXOTZOSUQB-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.42
Rot. Bonds10

About dihexan-3-yl sulfate

dihexan-3-yl sulfate (PubChem CID 19695163) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is dihexan-3-yl sulfate.

Molecular Properties

Compound Namedihexan-3-yl sulfate
PubChem CID19695163
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Namedihexan-3-yl sulfate
SMILESCCCC(CC)OS(=O)(=O)OC(CC)CCC
InChIInChI=1S/C12H26O4S/c1-5-9-11(7-3)15-17(13,14)16-12(8-4)10-6-2/h11-12H,5-10H2,1-4H3
InChIKeyPGYOVXOTZOSUQB-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dihexan-3-yl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dihexan-3-yl methanedisulfonate
CID 89482939
pentan-3-yl propyl sulfate
CID 174914441
hexan-3-yloxy(oxo)phosphanium
CID 123426808
ethyl hexadecan-4-yl sulfate
CID 174417730
2-hexan-3-yloxysulfonylbenzenesulfonic acid
CID 90416219
decan-3-yl hydrogen sulfate
CID 88755449
hexan-3-yloxyalumane
CID 173043505
trihexan-3-yl phosphate
CID 22497582
trihexan-3-yl phosphite
CID 88792462
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
hexan-3-yl hydrogen sulfite
CID 57267799
hexan-3-yl carbonofluoridate
CID 175528243

Frequently Asked Questions

What is the IUPAC name of dihexan-3-yl sulfate?
The IUPAC name of dihexan-3-yl sulfate (CID 19695163) is dihexan-3-yl sulfate.
What is the SMILES notation for dihexan-3-yl sulfate?
The canonical SMILES for dihexan-3-yl sulfate is CCCC(CC)OS(=O)(=O)OC(CC)CCC.
What is the InChIKey of dihexan-3-yl sulfate?
The InChIKey is PGYOVXOTZOSUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S/c1-5-9-11(7-3)15-17(13,14)16-12(8-4)10-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of dihexan-3-yl sulfate?
dihexan-3-yl sulfate has a molecular weight of 266.40 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexan-3-yl sulfate is sourced from PubChem (CID 19695163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).