2-methylhexyl hydrogen sulfate

C7H16O4S — CID 21475328

IUPAC2-methylhexyl hydrogen sulfate
SMILESCCCCC(C)COS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-3-4-5-7(2)6-11-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)
InChIKeyNYMDCNMMCYRUHJ-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.63
Rot. Bonds6

About 2-methylhexyl hydrogen sulfate

2-methylhexyl hydrogen sulfate (PubChem CID 21475328) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-methylhexyl hydrogen sulfate.

Molecular Properties

Compound Name2-methylhexyl hydrogen sulfate
PubChem CID21475328
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name2-methylhexyl hydrogen sulfate
SMILESCCCCC(C)COS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-3-4-5-7(2)6-11-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)
InChIKeyNYMDCNMMCYRUHJ-UHFFFAOYSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.63
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 2-methylhexyl hydrogen sulfate?
The IUPAC name of 2-methylhexyl hydrogen sulfate (CID 21475328) is 2-methylhexyl hydrogen sulfate.
What is the SMILES notation for 2-methylhexyl hydrogen sulfate?
The canonical SMILES for 2-methylhexyl hydrogen sulfate is CCCCC(C)COS(=O)(=O)O.
What is the InChIKey of 2-methylhexyl hydrogen sulfate?
The InChIKey is NYMDCNMMCYRUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-3-4-5-7(2)6-11-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10).
What are the key properties of 2-methylhexyl hydrogen sulfate?
2-methylhexyl hydrogen sulfate has a molecular weight of 196.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexyl hydrogen sulfate is sourced from PubChem (CID 21475328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).