sulfane;bis(1,2,4-trichloro-5-phenylbenzene)

C24H18Cl6S2 — CID 173160003

IUPACsulfane;bis(1,2,4-trichloro-5-phenylbenzene)
SMILESClc1cc(Cl)c(-c2ccccc2)cc1Cl.Clc1cc(Cl)c(-c2ccccc2)cc1Cl.S.S
InChIInChI=1S/2C12H7Cl3.2H2S/c2*13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8;;/h2*1-7H;2*1H2
InChIKeyZVFAXBCIPBIIFZ-UHFFFAOYSA-N
MW583.26 g/mol
LogP10.85
Rot. Bonds2

About sulfane;bis(1,2,4-trichloro-5-phenylbenzene)

sulfane;bis(1,2,4-trichloro-5-phenylbenzene) (PubChem CID 173160003) has the molecular formula C24H18Cl6S2 and a molecular weight of 583.26 g/mol. Its IUPAC name is sulfane;bis(1,2,4-trichloro-5-phenylbenzene).

Molecular Properties

Compound Namesulfane;bis(1,2,4-trichloro-5-phenylbenzene)
PubChem CID173160003
Molecular FormulaC24H18Cl6S2
Molecular Weight583.26 g/mol
Exact Mass579.90
IUPAC Namesulfane;bis(1,2,4-trichloro-5-phenylbenzene)
SMILESClc1cc(Cl)c(-c2ccccc2)cc1Cl.Clc1cc(Cl)c(-c2ccccc2)cc1Cl.S.S
InChIInChI=1S/2C12H7Cl3.2H2S/c2*13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8;;/h2*1-7H;2*1H2
InChIKeyZVFAXBCIPBIIFZ-UHFFFAOYSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.26
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfane;bis(1,2,4-trichloro-5-phenylbenzene)?
The IUPAC name of sulfane;bis(1,2,4-trichloro-5-phenylbenzene) (CID 173160003) is sulfane;bis(1,2,4-trichloro-5-phenylbenzene).
What is the SMILES notation for sulfane;bis(1,2,4-trichloro-5-phenylbenzene)?
The canonical SMILES for sulfane;bis(1,2,4-trichloro-5-phenylbenzene) is Clc1cc(Cl)c(-c2ccccc2)cc1Cl.Clc1cc(Cl)c(-c2ccccc2)cc1Cl.S.S.
What is the InChIKey of sulfane;bis(1,2,4-trichloro-5-phenylbenzene)?
The InChIKey is ZVFAXBCIPBIIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H7Cl3.2H2S/c2*13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8;;/h2*1-7H;2*1H2.
What are the key properties of sulfane;bis(1,2,4-trichloro-5-phenylbenzene)?
sulfane;bis(1,2,4-trichloro-5-phenylbenzene) has a molecular weight of 583.26 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;bis(1,2,4-trichloro-5-phenylbenzene) is sourced from PubChem (CID 173160003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).