2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene

C14H10Cl2O4S4 — CID 19906785

IUPAC2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene
SMILESCS(=O)(=O)c1cc2c(cc1Cl)Sc1cc(S(C)(=O)=O)c(Cl)cc1S2
InChIInChI=1S/C14H10Cl2O4S4/c1-23(17,18)13-5-11-9(3-7(13)15)22-12-6-14(24(2,19)20)8(16)4-10(12)21-11/h3-6H,1-2H3
InChIKeyCAVTZDPHLZJEQU-UHFFFAOYSA-N
MW441.40 g/mol
LogP4.42
Rot. Bonds2

About 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene

2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene (PubChem CID 19906785) has the molecular formula C14H10Cl2O4S4 and a molecular weight of 441.40 g/mol. Its IUPAC name is 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene.

Molecular Properties

Compound Name2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene
PubChem CID19906785
Molecular FormulaC14H10Cl2O4S4
Molecular Weight441.40 g/mol
Exact Mass439.88
IUPAC Name2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene
SMILESCS(=O)(=O)c1cc2c(cc1Cl)Sc1cc(S(C)(=O)=O)c(Cl)cc1S2
InChIInChI=1S/C14H10Cl2O4S4/c1-23(17,18)13-5-11-9(3-7(13)15)22-12-6-14(24(2,19)20)8(16)4-10(12)21-11/h3-6H,1-2H3
InChIKeyCAVTZDPHLZJEQU-UHFFFAOYSA-N
XLogP4.42
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene?
The IUPAC name of 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene (CID 19906785) is 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene.
What is the SMILES notation for 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene?
The canonical SMILES for 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene is CS(=O)(=O)c1cc2c(cc1Cl)Sc1cc(S(C)(=O)=O)c(Cl)cc1S2.
What is the InChIKey of 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene?
The InChIKey is CAVTZDPHLZJEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O4S4/c1-23(17,18)13-5-11-9(3-7(13)15)22-12-6-14(24(2,19)20)8(16)4-10(12)21-11/h3-6H,1-2H3.
What are the key properties of 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene?
2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene has a molecular weight of 441.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-3,8-bis(methylsulfonyl)thianthrene is sourced from PubChem (CID 19906785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).