[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate

C18H28F2O3S — CID 132990181

IUPAC[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCC[C@H](F)CF)cc1
InChIInChI=1S/C18H28F2O3S/c1-16-10-12-18(13-11-16)24(21,22)23-14-8-6-4-2-3-5-7-9-17(20)15-19/h10-13,17H,2-9,14-15H2,1H3/t17-/m0/s1
InChIKeyPEFVAUFXLYJAGX-KRWDZBQOSA-N
MW362.48 g/mol
LogP5.13
Rot. Bonds13

About [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate

[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate (PubChem CID 132990181) has the molecular formula C18H28F2O3S and a molecular weight of 362.48 g/mol. Its IUPAC name is [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
PubChem CID132990181
Molecular FormulaC18H28F2O3S
Molecular Weight362.48 g/mol
Exact Mass362.17
IUPAC Name[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCC[C@H](F)CF)cc1
InChIInChI=1S/C18H28F2O3S/c1-16-10-12-18(13-11-16)24(21,22)23-14-8-6-4-2-3-5-7-9-17(20)15-19/h10-13,17H,2-9,14-15H2,1H3/t17-/m0/s1
InChIKeyPEFVAUFXLYJAGX-KRWDZBQOSA-N
XLogP5.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate?
The IUPAC name of [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate (CID 132990181) is [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCC[C@H](F)CF)cc1.
What is the InChIKey of [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate?
The InChIKey is PEFVAUFXLYJAGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28F2O3S/c1-16-10-12-18(13-11-16)24(21,22)23-14-8-6-4-2-3-5-7-9-17(20)15-19/h10-13,17H,2-9,14-15H2,1H3/t17-/m0/s1.
What are the key properties of [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate?
[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate has a molecular weight of 362.48 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 132990181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).