[(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate

C8H18O4S — CID 10656079

IUPAC[(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate
SMILESCC[C@H](CCOS(=O)(=O)O)C(C)C
InChIInChI=1S/C8H18O4S/c1-4-8(7(2)3)5-6-12-13(9,10)11/h7-8H,4-6H2,1-3H3,(H,9,10,11)/t8-/m1/s1
InChIKeyMSSPIVISZATPGP-MRVPVSSYSA-N
MW210.29 g/mol
LogP1.88
Rot. Bonds6

About [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate

[(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate (PubChem CID 10656079) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate
PubChem CID10656079
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name[(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate
SMILESCC[C@H](CCOS(=O)(=O)O)C(C)C
InChIInChI=1S/C8H18O4S/c1-4-8(7(2)3)5-6-12-13(9,10)11/h7-8H,4-6H2,1-3H3,(H,9,10,11)/t8-/m1/s1
InChIKeyMSSPIVISZATPGP-MRVPVSSYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate?
The IUPAC name of [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate (CID 10656079) is [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate.
What is the SMILES notation for [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate?
The canonical SMILES for [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate is CC[C@H](CCOS(=O)(=O)O)C(C)C.
What is the InChIKey of [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate?
The InChIKey is MSSPIVISZATPGP-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-4-8(7(2)3)5-6-12-13(9,10)11/h7-8H,4-6H2,1-3H3,(H,9,10,11)/t8-/m1/s1.
What are the key properties of [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate?
[(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate has a molecular weight of 210.29 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-ethyl-4-methylpentyl] hydrogen sulfate is sourced from PubChem (CID 10656079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).