methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene

C21H22O7S3 — CID 158287758

IUPACmethane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene
SMILESC.COc1cc(S(C)(=O)=O)c2ccc3c(S(C)(=O)=O)cc(S(C)(=O)=O)c4ccc1c2c43
InChIInChI=1S/C20H18O7S3.CH4/c1-27-15-9-16(28(2,21)22)12-7-8-14-18(30(4,25)26)10-17(29(3,23)24)13-6-5-11(15)19(12)20(13)14;/h5-10H,1-4H3;1H4
InChIKeyGKZJIMOMSKYVFY-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.44
Rot. Bonds4

About methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene

methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene (PubChem CID 158287758) has the molecular formula C21H22O7S3 and a molecular weight of 482.60 g/mol. Its IUPAC name is methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene.

Molecular Properties

Compound Namemethane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene
PubChem CID158287758
Molecular FormulaC21H22O7S3
Molecular Weight482.60 g/mol
Exact Mass482.05
IUPAC Namemethane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene
SMILESC.COc1cc(S(C)(=O)=O)c2ccc3c(S(C)(=O)=O)cc(S(C)(=O)=O)c4ccc1c2c43
InChIInChI=1S/C20H18O7S3.CH4/c1-27-15-9-16(28(2,21)22)12-7-8-14-18(30(4,25)26)10-17(29(3,23)24)13-6-5-11(15)19(12)20(13)14;/h5-10H,1-4H3;1H4
InChIKeyGKZJIMOMSKYVFY-UHFFFAOYSA-N
XLogP3.44
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene?
The IUPAC name of methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene (CID 158287758) is methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene.
What is the SMILES notation for methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene?
The canonical SMILES for methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene is C.COc1cc(S(C)(=O)=O)c2ccc3c(S(C)(=O)=O)cc(S(C)(=O)=O)c4ccc1c2c43.
What is the InChIKey of methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene?
The InChIKey is GKZJIMOMSKYVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7S3.CH4/c1-27-15-9-16(28(2,21)22)12-7-8-14-18(30(4,25)26)10-17(29(3,23)24)13-6-5-11(15)19(12)20(13)14;/h5-10H,1-4H3;1H4.
What are the key properties of methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene?
methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene has a molecular weight of 482.60 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methoxy-3,6,8-tris(methylsulfonyl)pyrene is sourced from PubChem (CID 158287758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).