9-hydroxynonyl 4-methylbenzenesulfonate

C16H26O4S — CID 138985917

IUPAC9-hydroxynonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCO)cc1
InChIInChI=1S/C16H26O4S/c1-15-9-11-16(12-10-15)21(18,19)20-14-8-6-4-2-3-5-7-13-17/h9-12,17H,2-8,13-14H2,1H3
InChIKeyXUCCIBIEPCJLAP-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.42
Rot. Bonds11

About 9-hydroxynonyl 4-methylbenzenesulfonate

9-hydroxynonyl 4-methylbenzenesulfonate (PubChem CID 138985917) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is 9-hydroxynonyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name9-hydroxynonyl 4-methylbenzenesulfonate
PubChem CID138985917
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name9-hydroxynonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCO)cc1
InChIInChI=1S/C16H26O4S/c1-15-9-11-16(12-10-15)21(18,19)20-14-8-6-4-2-3-5-7-13-17/h9-12,17H,2-8,13-14H2,1H3
InChIKeyXUCCIBIEPCJLAP-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 9-hydroxynonyl 4-methylbenzenesulfonate?
The IUPAC name of 9-hydroxynonyl 4-methylbenzenesulfonate (CID 138985917) is 9-hydroxynonyl 4-methylbenzenesulfonate.
What is the SMILES notation for 9-hydroxynonyl 4-methylbenzenesulfonate?
The canonical SMILES for 9-hydroxynonyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCCO)cc1.
What is the InChIKey of 9-hydroxynonyl 4-methylbenzenesulfonate?
The InChIKey is XUCCIBIEPCJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S/c1-15-9-11-16(12-10-15)21(18,19)20-14-8-6-4-2-3-5-7-13-17/h9-12,17H,2-8,13-14H2,1H3.
What are the key properties of 9-hydroxynonyl 4-methylbenzenesulfonate?
9-hydroxynonyl 4-methylbenzenesulfonate has a molecular weight of 314.45 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxynonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 138985917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).