benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane

C58H98O8S3 — CID 157418553

IUPACbenzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.COC.COC.CS(C)(=O)=O.O=S(=O)(c1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C12H10O2S.2C6H6.C2H6O2S.2C2H6O.8C2H6/c2*13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2-4-6-5-3-1;1-5(2,3)4;2*1-3-2;8*1-2/h2*1-10H;2*1-6H;1-2H3;2*1-2H3;8*1-2H3
InChIKeyBPDCKNWVBKXVCE-UHFFFAOYSA-N
MW1019.61 g/mol
LogP16.81
Rot. Bonds4

About benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane

benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane (PubChem CID 157418553) has the molecular formula C58H98O8S3 and a molecular weight of 1019.61 g/mol. Its IUPAC name is benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane.

Molecular Properties

Compound Namebenzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
PubChem CID157418553
Molecular FormulaC58H98O8S3
Molecular Weight1019.61 g/mol
Exact Mass1018.64
IUPAC Namebenzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.COC.COC.CS(C)(=O)=O.O=S(=O)(c1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C12H10O2S.2C6H6.C2H6O2S.2C2H6O.8C2H6/c2*13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2-4-6-5-3-1;1-5(2,3)4;2*1-3-2;8*1-2/h2*1-10H;2*1-6H;1-2H3;2*1-2H3;8*1-2H3
InChIKeyBPDCKNWVBKXVCE-UHFFFAOYSA-N
XLogP16.81
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.61
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane?
The IUPAC name of benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane (CID 157418553) is benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane.
What is the SMILES notation for benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane?
The canonical SMILES for benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane is CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.CS(C)(=O)=O.O=S(=O)(c1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane?
The InChIKey is BPDCKNWVBKXVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10O2S.2C6H6.C2H6O2S.2C2H6O.8C2H6/c2*13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2-4-6-5-3-1;1-5(2,3)4;2*1-3-2;8*1-2/h2*1-10H;2*1-6H;1-2H3;2*1-2H3;8*1-2H3.
What are the key properties of benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane?
benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane has a molecular weight of 1019.61 g/mol, XLogP of 16.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane is sourced from PubChem (CID 157418553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).