3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate

C20H20O4S — CID 11566595

IUPAC3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H20O4S/c1-16-7-11-20(12-8-16)25(21,22)24-14-4-13-23-19-10-9-17-5-2-3-6-18(17)15-19/h2-3,5-12,15H,4,13-14H2,1H3
InChIKeyPORAPOFLBUCVAI-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.32
Rot. Bonds7

About 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate

3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate (PubChem CID 11566595) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate
PubChem CID11566595
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H20O4S/c1-16-7-11-20(12-8-16)25(21,22)24-14-4-13-23-19-10-9-17-5-2-3-6-18(17)15-19/h2-3,5-12,15H,4,13-14H2,1H3
InChIKeyPORAPOFLBUCVAI-UHFFFAOYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate (CID 11566595) is 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOc2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate?
The InChIKey is PORAPOFLBUCVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-16-7-11-20(12-8-16)25(21,22)24-14-4-13-23-19-10-9-17-5-2-3-6-18(17)15-19/h2-3,5-12,15H,4,13-14H2,1H3.
What are the key properties of 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate?
3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate has a molecular weight of 356.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yloxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11566595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).