phenanthren-9-yl methanesulfonate

C15H12O3S — CID 18424515

IUPACphenanthren-9-yl methanesulfonate
SMILESCS(=O)(=O)Oc1cc2ccccc2c2ccccc12
InChIInChI=1S/C15H12O3S/c1-19(16,17)18-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10H,1H3
InChIKeyXTTWKFFJJPFKDT-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.33
Rot. Bonds2

About phenanthren-9-yl methanesulfonate

phenanthren-9-yl methanesulfonate (PubChem CID 18424515) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is phenanthren-9-yl methanesulfonate.

Molecular Properties

Compound Namephenanthren-9-yl methanesulfonate
PubChem CID18424515
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Namephenanthren-9-yl methanesulfonate
SMILESCS(=O)(=O)Oc1cc2ccccc2c2ccccc12
InChIInChI=1S/C15H12O3S/c1-19(16,17)18-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10H,1H3
InChIKeyXTTWKFFJJPFKDT-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenanthren-9-yl methanesulfonate?
The IUPAC name of phenanthren-9-yl methanesulfonate (CID 18424515) is phenanthren-9-yl methanesulfonate.
What is the SMILES notation for phenanthren-9-yl methanesulfonate?
The canonical SMILES for phenanthren-9-yl methanesulfonate is CS(=O)(=O)Oc1cc2ccccc2c2ccccc12.
What is the InChIKey of phenanthren-9-yl methanesulfonate?
The InChIKey is XTTWKFFJJPFKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-19(16,17)18-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10H,1H3.
What are the key properties of phenanthren-9-yl methanesulfonate?
phenanthren-9-yl methanesulfonate has a molecular weight of 272.33 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-9-yl methanesulfonate is sourced from PubChem (CID 18424515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).