benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene

C26H26O3S — CID 174784940

IUPACbenzyl methanesulfonate;1,2,3,4-tetrahydrochrysene
SMILESCS(=O)(=O)OCc1ccccc1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H10O3S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-12(9,10)11-7-8-5-3-2-4-6-8/h1,3,5,7,9-12H,2,4,6,8H2;2-6H,7H2,1H3
InChIKeyWXYBDLWHLCCKTC-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.03
Rot. Bonds3

About benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene

benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene (PubChem CID 174784940) has the molecular formula C26H26O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namebenzyl methanesulfonate;1,2,3,4-tetrahydrochrysene
PubChem CID174784940
Molecular FormulaC26H26O3S
Molecular Weight418.56 g/mol
Exact Mass418.16
IUPAC Namebenzyl methanesulfonate;1,2,3,4-tetrahydrochrysene
SMILESCS(=O)(=O)OCc1ccccc1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H10O3S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-12(9,10)11-7-8-5-3-2-4-6-8/h1,3,5,7,9-12H,2,4,6,8H2;2-6H,7H2,1H3
InChIKeyWXYBDLWHLCCKTC-UHFFFAOYSA-N
XLogP6.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.03
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'}

Analyze benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene?
The IUPAC name of benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene (CID 174784940) is benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene is CS(=O)(=O)OCc1ccccc1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene?
The InChIKey is WXYBDLWHLCCKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C8H10O3S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-12(9,10)11-7-8-5-3-2-4-6-8/h1,3,5,7,9-12H,2,4,6,8H2;2-6H,7H2,1H3.
What are the key properties of benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene?
benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene has a molecular weight of 418.56 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl methanesulfonate;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174784940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).