9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate

C21H30O4S — CID 102332319

IUPAC9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCc2ccc(C)o2)cc1
InChIInChI=1S/C21H30O4S/c1-18-11-15-21(16-12-18)26(22,23)24-17-9-7-5-3-4-6-8-10-20-14-13-19(2)25-20/h11-16H,3-10,17H2,1-2H3
InChIKeyHRUURIGDCGVGCF-UHFFFAOYSA-N
MW378.53 g/mol
LogP5.58
Rot. Bonds12

About 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate

9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate (PubChem CID 102332319) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate
PubChem CID102332319
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCc2ccc(C)o2)cc1
InChIInChI=1S/C21H30O4S/c1-18-11-15-21(16-12-18)26(22,23)24-17-9-7-5-3-4-6-8-10-20-14-13-19(2)25-20/h11-16H,3-10,17H2,1-2H3
InChIKeyHRUURIGDCGVGCF-UHFFFAOYSA-N
XLogP5.58
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
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

trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
CID 59014857
CID 59014857
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate
CID 54672398
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847

Frequently Asked Questions

What is the IUPAC name of 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate?
The IUPAC name of 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate (CID 102332319) is 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate.
What is the SMILES notation for 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate?
The canonical SMILES for 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCCc2ccc(C)o2)cc1.
What is the InChIKey of 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate?
The InChIKey is HRUURIGDCGVGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4S/c1-18-11-15-21(16-12-18)26(22,23)24-17-9-7-5-3-4-6-8-10-20-14-13-19(2)25-20/h11-16H,3-10,17H2,1-2H3.
What are the key properties of 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate?
9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate has a molecular weight of 378.53 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102332319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).