benzenesulfonate;ethane

C12H23O3S- — CID 91434520

IUPACbenzenesulfonate;ethane
SMILESCC.CC.CC.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.3C2H6/c7-10(8,9)6-4-2-1-3-5-6;3*1-2/h1-5H,(H,7,8,9);3*1-2H3/p-1
InChIKeyOKCUPESRVNXIAX-UHFFFAOYSA-M
MW247.38 g/mol
LogP3.67
Rot. Bonds1

About benzenesulfonate;ethane

benzenesulfonate;ethane (PubChem CID 91434520) has the molecular formula C12H23O3S- and a molecular weight of 247.38 g/mol. Its IUPAC name is benzenesulfonate;ethane.

Molecular Properties

Compound Namebenzenesulfonate;ethane
PubChem CID91434520
Molecular FormulaC12H23O3S-
Molecular Weight247.38 g/mol
Exact Mass247.14
IUPAC Namebenzenesulfonate;ethane
SMILESCC.CC.CC.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.3C2H6/c7-10(8,9)6-4-2-1-3-5-6;3*1-2/h1-5H,(H,7,8,9);3*1-2H3/p-1
InChIKeyOKCUPESRVNXIAX-UHFFFAOYSA-M
XLogP3.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.67
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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Related Compounds

benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243
aluminum;benzene;benzenesulfonate
CID 174875104
calcium;benzenesulfonate;hydrate
CID 21150224
sodium;benzenesulfonate;hydrate
CID 23670746
benzenesulfonate;nickel(2+);hexahydrate
CID 56924537
benzenesulfonate;dimethyl(phenyl)sulfanium
CID 87671613
lithium;benzenesulfonate;pentafluoro-λ5-phosphane
CID 157098651
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652
benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium
CID 159834645
benzenesulfonate;triethyl(methyl)azanium
CID 139909989

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;ethane?
The IUPAC name of benzenesulfonate;ethane (CID 91434520) is benzenesulfonate;ethane.
What is the SMILES notation for benzenesulfonate;ethane?
The canonical SMILES for benzenesulfonate;ethane is CC.CC.CC.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;ethane?
The InChIKey is OKCUPESRVNXIAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S.3C2H6/c7-10(8,9)6-4-2-1-3-5-6;3*1-2/h1-5H,(H,7,8,9);3*1-2H3/p-1.
What are the key properties of benzenesulfonate;ethane?
benzenesulfonate;ethane has a molecular weight of 247.38 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;ethane is sourced from PubChem (CID 91434520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).