(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate

C17H28O3S — CID 20578043

IUPAC(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
SMILESCCC(C)(CC)CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-5-17(4,6-2)13-7-8-14-20-21(18,19)16-11-9-15(3)10-12-16/h9-12H,5-8,13-14H2,1-4H3
InChIKeyIBSRMGIQNAGRKO-UHFFFAOYSA-N
MW312.47 g/mol
LogP4.70
Rot. Bonds9

About (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate

(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate (PubChem CID 20578043) has the molecular formula C17H28O3S and a molecular weight of 312.47 g/mol. Its IUPAC name is (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
PubChem CID20578043
Molecular FormulaC17H28O3S
Molecular Weight312.47 g/mol
Exact Mass312.18
IUPAC Name(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
SMILESCCC(C)(CC)CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-5-17(4,6-2)13-7-8-14-20-21(18,19)16-11-9-15(3)10-12-16/h9-12H,5-8,13-14H2,1-4H3
InChIKeyIBSRMGIQNAGRKO-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 54.70
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

5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
CID 59014857
CID 59014857
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
CID 150363489
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate (CID 20578043) is (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate is CCC(C)(CC)CCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate?
The InChIKey is IBSRMGIQNAGRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-5-17(4,6-2)13-7-8-14-20-21(18,19)16-11-9-15(3)10-12-16/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate?
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate has a molecular weight of 312.47 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 20578043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).