azane;6-methylheptyl benzenesulfonate

C14H25NO3S — CID 166707110

IUPACazane;6-methylheptyl benzenesulfonate
SMILESCC(C)CCCCCOS(=O)(=O)c1ccccc1.N
InChIInChI=1S/C14H22O3S.H3N/c1-13(2)9-5-4-8-12-17-18(15,16)14-10-6-3-7-11-14;/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3;1H3
InChIKeyJLVCYZZLSIWIRN-UHFFFAOYSA-N
MW287.42 g/mol
LogP3.77
Rot. Bonds8

About azane;6-methylheptyl benzenesulfonate

azane;6-methylheptyl benzenesulfonate (PubChem CID 166707110) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is azane;6-methylheptyl benzenesulfonate.

Molecular Properties

Compound Nameazane;6-methylheptyl benzenesulfonate
PubChem CID166707110
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Nameazane;6-methylheptyl benzenesulfonate
SMILESCC(C)CCCCCOS(=O)(=O)c1ccccc1.N
InChIInChI=1S/C14H22O3S.H3N/c1-13(2)9-5-4-8-12-17-18(15,16)14-10-6-3-7-11-14;/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3;1H3
InChIKeyJLVCYZZLSIWIRN-UHFFFAOYSA-N
XLogP3.77
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyloctyl benzenesulfonate
CID 139642422
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
azane;tetradecyl benzenesulfonate
CID 87099151
4-propan-2-yloxybutyl benzenesulfonate
CID 139894253
hexadecyl benzenesulfonate
CID 5238354
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
CID 158743784
CID 158743784
alumane;dodecyl benzenesulfonate
CID 173065737

Frequently Asked Questions

What is the IUPAC name of azane;6-methylheptyl benzenesulfonate?
The IUPAC name of azane;6-methylheptyl benzenesulfonate (CID 166707110) is azane;6-methylheptyl benzenesulfonate.
What is the SMILES notation for azane;6-methylheptyl benzenesulfonate?
The canonical SMILES for azane;6-methylheptyl benzenesulfonate is CC(C)CCCCCOS(=O)(=O)c1ccccc1.N.
What is the InChIKey of azane;6-methylheptyl benzenesulfonate?
The InChIKey is JLVCYZZLSIWIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S.H3N/c1-13(2)9-5-4-8-12-17-18(15,16)14-10-6-3-7-11-14;/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3;1H3.
What are the key properties of azane;6-methylheptyl benzenesulfonate?
azane;6-methylheptyl benzenesulfonate has a molecular weight of 287.42 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;6-methylheptyl benzenesulfonate is sourced from PubChem (CID 166707110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).