benzene;ethane;methanesulfonate

C9H15O3S- — CID 90804134

IUPACbenzene;ethane;methanesulfonate
SMILESCC.CS(=O)(=O)[O-].c1ccccc1
InChIInChI=1S/C6H6.C2H6.CH4O3S/c1-2-4-6-5-3-1;1-2;1-5(2,3)4/h1-6H;1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyLKXGMKGTEZYHNL-UHFFFAOYSA-M
MW203.28 g/mol
LogP1.87
Rot. Bonds

About benzene;ethane;methanesulfonate

benzene;ethane;methanesulfonate (PubChem CID 90804134) has the molecular formula C9H15O3S- and a molecular weight of 203.28 g/mol. Its IUPAC name is benzene;ethane;methanesulfonate.

Molecular Properties

Compound Namebenzene;ethane;methanesulfonate
PubChem CID90804134
Molecular FormulaC9H15O3S-
Molecular Weight203.28 g/mol
Exact Mass203.07
IUPAC Namebenzene;ethane;methanesulfonate
SMILESCC.CS(=O)(=O)[O-].c1ccccc1
InChIInChI=1S/C6H6.C2H6.CH4O3S/c1-2-4-6-5-3-1;1-2;1-5(2,3)4/h1-6H;1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyLKXGMKGTEZYHNL-UHFFFAOYSA-M
XLogP1.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.87
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;ethane;methanesulfonate?
The IUPAC name of benzene;ethane;methanesulfonate (CID 90804134) is benzene;ethane;methanesulfonate.
What is the SMILES notation for benzene;ethane;methanesulfonate?
The canonical SMILES for benzene;ethane;methanesulfonate is CC.CS(=O)(=O)[O-].c1ccccc1.
What is the InChIKey of benzene;ethane;methanesulfonate?
The InChIKey is LKXGMKGTEZYHNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6.C2H6.CH4O3S/c1-2-4-6-5-3-1;1-2;1-5(2,3)4/h1-6H;1-2H3;1H3,(H,2,3,4)/p-1.
What are the key properties of benzene;ethane;methanesulfonate?
benzene;ethane;methanesulfonate has a molecular weight of 203.28 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methanesulfonate is sourced from PubChem (CID 90804134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).