6-methylheptyl 6-methylheptane-1-sulfonate

C16H34O3S — CID 87243224

IUPAC6-methylheptyl 6-methylheptane-1-sulfonate
SMILESCC(C)CCCCCOS(=O)(=O)CCCCCC(C)C
InChIInChI=1S/C16H34O3S/c1-15(2)11-7-5-9-13-19-20(17,18)14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyIUBAKWUTLGLTKY-UHFFFAOYSA-N
MW306.51 g/mol
LogP4.77
Rot. Bonds13

About 6-methylheptyl 6-methylheptane-1-sulfonate

6-methylheptyl 6-methylheptane-1-sulfonate (PubChem CID 87243224) has the molecular formula C16H34O3S and a molecular weight of 306.51 g/mol. Its IUPAC name is 6-methylheptyl 6-methylheptane-1-sulfonate.

Molecular Properties

Compound Name6-methylheptyl 6-methylheptane-1-sulfonate
PubChem CID87243224
Molecular FormulaC16H34O3S
Molecular Weight306.51 g/mol
Exact Mass306.22
IUPAC Name6-methylheptyl 6-methylheptane-1-sulfonate
SMILESCC(C)CCCCCOS(=O)(=O)CCCCCC(C)C
InChIInChI=1S/C16H34O3S/c1-15(2)11-7-5-9-13-19-20(17,18)14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyIUBAKWUTLGLTKY-UHFFFAOYSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-methylheptyl nonane-1-sulfonate;tetraethylazanium
CID 175528813
6-methylheptyl methanesulfonate
CID 59379076
10-methylundecyl sulfamate
CID 175528818
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 6-methylheptane-1-sulfonate?
The IUPAC name of 6-methylheptyl 6-methylheptane-1-sulfonate (CID 87243224) is 6-methylheptyl 6-methylheptane-1-sulfonate.
What is the SMILES notation for 6-methylheptyl 6-methylheptane-1-sulfonate?
The canonical SMILES for 6-methylheptyl 6-methylheptane-1-sulfonate is CC(C)CCCCCOS(=O)(=O)CCCCCC(C)C.
What is the InChIKey of 6-methylheptyl 6-methylheptane-1-sulfonate?
The InChIKey is IUBAKWUTLGLTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3S/c1-15(2)11-7-5-9-13-19-20(17,18)14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3.
What are the key properties of 6-methylheptyl 6-methylheptane-1-sulfonate?
6-methylheptyl 6-methylheptane-1-sulfonate has a molecular weight of 306.51 g/mol, XLogP of 4.77, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 6-methylheptane-1-sulfonate is sourced from PubChem (CID 87243224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).