(7-ethyl-2-methyldodecyl) hydrogen sulfate

C15H32O4S — CID 174384019

IUPAC(7-ethyl-2-methyldodecyl) hydrogen sulfate
SMILESCCCCCC(CC)CCCCC(C)COS(=O)(=O)O
InChIInChI=1S/C15H32O4S/c1-4-6-7-11-15(5-2)12-9-8-10-14(3)13-19-20(16,17)18/h14-15H,4-13H2,1-3H3,(H,16,17,18)
InChIKeyPHXXJVOVBWYERL-UHFFFAOYSA-N
MW308.48 g/mol
LogP4.61
Rot. Bonds13

About (7-ethyl-2-methyldodecyl) hydrogen sulfate

(7-ethyl-2-methyldodecyl) hydrogen sulfate (PubChem CID 174384019) has the molecular formula C15H32O4S and a molecular weight of 308.48 g/mol. Its IUPAC name is (7-ethyl-2-methyldodecyl) hydrogen sulfate.

Molecular Properties

Compound Name(7-ethyl-2-methyldodecyl) hydrogen sulfate
PubChem CID174384019
Molecular FormulaC15H32O4S
Molecular Weight308.48 g/mol
Exact Mass308.20
IUPAC Name(7-ethyl-2-methyldodecyl) hydrogen sulfate
SMILESCCCCCC(CC)CCCCC(C)COS(=O)(=O)O
InChIInChI=1S/C15H32O4S/c1-4-6-7-11-15(5-2)12-9-8-10-14(3)13-19-20(16,17)18/h14-15H,4-13H2,1-3H3,(H,16,17,18)
InChIKeyPHXXJVOVBWYERL-UHFFFAOYSA-N
XLogP4.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 54.61
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'}

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Related Compounds

2-heptyldecyl hydrogen sulfate
CID 101287305
2-decylhenicosyl hydrogen sulfate
CID 101287509
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-octyltricosyl hydrogen sulfate
CID 101287411
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-undecylheptadecyl hydrogen sulfate
CID 101287541
14-ethyloctadecyl hydrogen sulfate
CID 139778454
bis(2,9-dimethylpentadecyl) sulfate
CID 87858642
dodecan-2-amine;ethyl hydrogen sulfate
CID 173229278

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-methyldodecyl) hydrogen sulfate?
The IUPAC name of (7-ethyl-2-methyldodecyl) hydrogen sulfate (CID 174384019) is (7-ethyl-2-methyldodecyl) hydrogen sulfate.
What is the SMILES notation for (7-ethyl-2-methyldodecyl) hydrogen sulfate?
The canonical SMILES for (7-ethyl-2-methyldodecyl) hydrogen sulfate is CCCCCC(CC)CCCCC(C)COS(=O)(=O)O.
What is the InChIKey of (7-ethyl-2-methyldodecyl) hydrogen sulfate?
The InChIKey is PHXXJVOVBWYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4S/c1-4-6-7-11-15(5-2)12-9-8-10-14(3)13-19-20(16,17)18/h14-15H,4-13H2,1-3H3,(H,16,17,18).
What are the key properties of (7-ethyl-2-methyldodecyl) hydrogen sulfate?
(7-ethyl-2-methyldodecyl) hydrogen sulfate has a molecular weight of 308.48 g/mol, XLogP of 4.61, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-methyldodecyl) hydrogen sulfate is sourced from PubChem (CID 174384019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).