benzene;benzenesulfonate;ethane

C48H95O3S- — CID 157453988

IUPACbenzene;benzenesulfonate;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S(=O)([O-])c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C6H6O3S.3C6H6.12C2H6/c7-10(8,9)6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;12*1-2/h1-5H,(H,7,8,9);3*1-6H;12*1-2H3/p-1
InChIKeyBTDCEGWIAMRIKS-UHFFFAOYSA-M
MW752.35 g/mol
LogP17.96
Rot. Bonds1

About benzene;benzenesulfonate;ethane

benzene;benzenesulfonate;ethane (PubChem CID 157453988) has the molecular formula C48H95O3S- and a molecular weight of 752.35 g/mol. Its IUPAC name is benzene;benzenesulfonate;ethane.

Molecular Properties

Compound Namebenzene;benzenesulfonate;ethane
PubChem CID157453988
Molecular FormulaC48H95O3S-
Molecular Weight752.35 g/mol
Exact Mass751.70
IUPAC Namebenzene;benzenesulfonate;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S(=O)([O-])c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C6H6O3S.3C6H6.12C2H6/c7-10(8,9)6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;12*1-2/h1-5H,(H,7,8,9);3*1-6H;12*1-2H3/p-1
InChIKeyBTDCEGWIAMRIKS-UHFFFAOYSA-M
XLogP17.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.35
LogP ≤ 517.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;benzenesulfonate;ethane?
The IUPAC name of benzene;benzenesulfonate;ethane (CID 157453988) is benzene;benzenesulfonate;ethane.
What is the SMILES notation for benzene;benzenesulfonate;ethane?
The canonical SMILES for benzene;benzenesulfonate;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S(=O)([O-])c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;benzenesulfonate;ethane?
The InChIKey is BTDCEGWIAMRIKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S.3C6H6.12C2H6/c7-10(8,9)6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;12*1-2/h1-5H,(H,7,8,9);3*1-6H;12*1-2H3/p-1.
What are the key properties of benzene;benzenesulfonate;ethane?
benzene;benzenesulfonate;ethane has a molecular weight of 752.35 g/mol, XLogP of 17.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzenesulfonate;ethane is sourced from PubChem (CID 157453988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).