dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene

C22H20Cl2O2S — CID 174892720

IUPACdichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene
SMILES[O-][S+](Cl)Cl.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccoc1
InChIInChI=1S/C18H16.C4H4O.Cl2OS/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-5-3-1;1-4(2)3/h1,3,5,7,9-12H,2,4,6,8H2;1-4H;
InChIKeyPHCRCDUDLWHPOR-UHFFFAOYSA-N
MW419.37 g/mol
LogP7.19
Rot. Bonds

About dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene

dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene (PubChem CID 174892720) has the molecular formula C22H20Cl2O2S and a molecular weight of 419.37 g/mol. Its IUPAC name is dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namedichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene
PubChem CID174892720
Molecular FormulaC22H20Cl2O2S
Molecular Weight419.37 g/mol
Exact Mass418.06
IUPAC Namedichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene
SMILES[O-][S+](Cl)Cl.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccoc1
InChIInChI=1S/C18H16.C4H4O.Cl2OS/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-5-3-1;1-4(2)3/h1,3,5,7,9-12H,2,4,6,8H2;1-4H;
InChIKeyPHCRCDUDLWHPOR-UHFFFAOYSA-N
XLogP7.19
TPSA36.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

furan;1,2,3,4-tetrahydrochrysene;zirconium(4+);tetrachloride
CID 174556475
sodium;furan;hydride;1,2,3,4-tetrahydrochrysene
CID 174855997
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
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CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene
CID 174838416
phenol;1,2,3,4-tetrahydrochrysene
CID 174851188
piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide
CID 174879452
2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene
CID 174265222
1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
CID 175241549

Frequently Asked Questions

What is the IUPAC name of dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene?
The IUPAC name of dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene (CID 174892720) is dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene is [O-][S+](Cl)Cl.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccoc1.
What is the InChIKey of dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene?
The InChIKey is PHCRCDUDLWHPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C4H4O.Cl2OS/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-5-3-1;1-4(2)3/h1,3,5,7,9-12H,2,4,6,8H2;1-4H;.
What are the key properties of dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene?
dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene has a molecular weight of 419.37 g/mol, XLogP of 7.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174892720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).