ethane;2-methylbenzenesulfonic acid;prop-1-ene

C12H20O3S — CID 144520468

IUPACethane;2-methylbenzenesulfonic acid;prop-1-ene
SMILESC=CC.CC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C3H6.C2H6/c1-6-4-2-3-5-7(6)11(8,9)10;1-3-2;1-2/h2-5H,1H3,(H,8,9,10);3H,1H2,2H3;1-2H3
InChIKeyRPVRQTAPOSLOOR-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.46
Rot. Bonds1

About ethane;2-methylbenzenesulfonic acid;prop-1-ene

ethane;2-methylbenzenesulfonic acid;prop-1-ene (PubChem CID 144520468) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethane;2-methylbenzenesulfonic acid;prop-1-ene.

Molecular Properties

Compound Nameethane;2-methylbenzenesulfonic acid;prop-1-ene
PubChem CID144520468
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Nameethane;2-methylbenzenesulfonic acid;prop-1-ene
SMILESC=CC.CC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C3H6.C2H6/c1-6-4-2-3-5-7(6)11(8,9)10;1-3-2;1-2/h2-5H,1H3,(H,8,9,10);3H,1H2,2H3;1-2H3
InChIKeyRPVRQTAPOSLOOR-UHFFFAOYSA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbenzenesulfonic acid;prop-1-ene?
The IUPAC name of ethane;2-methylbenzenesulfonic acid;prop-1-ene (CID 144520468) is ethane;2-methylbenzenesulfonic acid;prop-1-ene.
What is the SMILES notation for ethane;2-methylbenzenesulfonic acid;prop-1-ene?
The canonical SMILES for ethane;2-methylbenzenesulfonic acid;prop-1-ene is C=CC.CC.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of ethane;2-methylbenzenesulfonic acid;prop-1-ene?
The InChIKey is RPVRQTAPOSLOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C3H6.C2H6/c1-6-4-2-3-5-7(6)11(8,9)10;1-3-2;1-2/h2-5H,1H3,(H,8,9,10);3H,1H2,2H3;1-2H3.
What are the key properties of ethane;2-methylbenzenesulfonic acid;prop-1-ene?
ethane;2-methylbenzenesulfonic acid;prop-1-ene has a molecular weight of 244.36 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbenzenesulfonic acid;prop-1-ene is sourced from PubChem (CID 144520468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).