2-heptylpentadecyl hydrogen sulfate

C22H46O4S — CID 101287323

IUPAC2-heptylpentadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCC(CCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C22H46O4S/c1-3-5-7-9-10-11-12-13-14-16-18-20-22(21-26-27(23,24)25)19-17-15-8-6-4-2/h22H,3-21H2,1-2H3,(H,23,24,25)
InChIKeyRLXBTRPFYNMBQC-UHFFFAOYSA-N
MW406.67 g/mol
LogP7.48
Rot. Bonds21

About 2-heptylpentadecyl hydrogen sulfate

2-heptylpentadecyl hydrogen sulfate (PubChem CID 101287323) has the molecular formula C22H46O4S and a molecular weight of 406.67 g/mol. Its IUPAC name is 2-heptylpentadecyl hydrogen sulfate.

Molecular Properties

Compound Name2-heptylpentadecyl hydrogen sulfate
PubChem CID101287323
Molecular FormulaC22H46O4S
Molecular Weight406.67 g/mol
Exact Mass406.31
IUPAC Name2-heptylpentadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCC(CCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C22H46O4S/c1-3-5-7-9-10-11-12-13-14-16-18-20-22(21-26-27(23,24)25)19-17-15-8-6-4-2/h22H,3-21H2,1-2H3,(H,23,24,25)
InChIKeyRLXBTRPFYNMBQC-UHFFFAOYSA-N
XLogP7.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.67
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-heptylpentadecyl 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

2-heptyldecyl hydrogen sulfate
CID 101287305
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-octyltricosyl hydrogen sulfate
CID 101287411
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-undecylheptadecyl hydrogen sulfate
CID 101287541
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
2-octyldodecyl methanesulfonate
CID 19905964
(7-ethyl-2-methyldodecyl) hydrogen sulfate
CID 174384019
2-butyldecyl 2-sulfooxyacetate
CID 18954978
calcium bis(2-undecyltricosyl sulfate)
CID 101287567

Frequently Asked Questions

What is the IUPAC name of 2-heptylpentadecyl hydrogen sulfate?
The IUPAC name of 2-heptylpentadecyl hydrogen sulfate (CID 101287323) is 2-heptylpentadecyl hydrogen sulfate.
What is the SMILES notation for 2-heptylpentadecyl hydrogen sulfate?
The canonical SMILES for 2-heptylpentadecyl hydrogen sulfate is CCCCCCCCCCCCCC(CCCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-heptylpentadecyl hydrogen sulfate?
The InChIKey is RLXBTRPFYNMBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4S/c1-3-5-7-9-10-11-12-13-14-16-18-20-22(21-26-27(23,24)25)19-17-15-8-6-4-2/h22H,3-21H2,1-2H3,(H,23,24,25).
What are the key properties of 2-heptylpentadecyl hydrogen sulfate?
2-heptylpentadecyl hydrogen sulfate has a molecular weight of 406.67 g/mol, XLogP of 7.48, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylpentadecyl hydrogen sulfate is sourced from PubChem (CID 101287323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).