3-propan-2-ylheptyl hydrogen sulfate

C10H22O4S — CID 154505516

IUPAC3-propan-2-ylheptyl hydrogen sulfate
SMILESCCCCC(CCOS(=O)(=O)O)C(C)C
InChIInChI=1S/C10H22O4S/c1-4-5-6-10(9(2)3)7-8-14-15(11,12)13/h9-10H,4-8H2,1-3H3,(H,11,12,13)
InChIKeyJOGXPJZMUJOFCM-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.66
Rot. Bonds8

About 3-propan-2-ylheptyl hydrogen sulfate

3-propan-2-ylheptyl hydrogen sulfate (PubChem CID 154505516) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-propan-2-ylheptyl hydrogen sulfate.

Molecular Properties

Compound Name3-propan-2-ylheptyl hydrogen sulfate
PubChem CID154505516
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Name3-propan-2-ylheptyl hydrogen sulfate
SMILESCCCCC(CCOS(=O)(=O)O)C(C)C
InChIInChI=1S/C10H22O4S/c1-4-5-6-10(9(2)3)7-8-14-15(11,12)13/h9-10H,4-8H2,1-3H3,(H,11,12,13)
InChIKeyJOGXPJZMUJOFCM-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-propan-2-ylheptyl hydrogen 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

butyl hydrogen sulfate;phosphane
CID 173112718
14-ethyloctadecyl hydrogen sulfate
CID 139778454
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
butyl hydrogen sulfate;hydrazine
CID 88762415
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylheptyl hydrogen sulfate?
The IUPAC name of 3-propan-2-ylheptyl hydrogen sulfate (CID 154505516) is 3-propan-2-ylheptyl hydrogen sulfate.
What is the SMILES notation for 3-propan-2-ylheptyl hydrogen sulfate?
The canonical SMILES for 3-propan-2-ylheptyl hydrogen sulfate is CCCCC(CCOS(=O)(=O)O)C(C)C.
What is the InChIKey of 3-propan-2-ylheptyl hydrogen sulfate?
The InChIKey is JOGXPJZMUJOFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-4-5-6-10(9(2)3)7-8-14-15(11,12)13/h9-10H,4-8H2,1-3H3,(H,11,12,13).
What are the key properties of 3-propan-2-ylheptyl hydrogen sulfate?
3-propan-2-ylheptyl hydrogen sulfate has a molecular weight of 238.35 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylheptyl hydrogen sulfate is sourced from PubChem (CID 154505516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).