2-methylbenzenesulfonic acid;styrene;sulfane

C15H18O3S2 — CID 174831179

IUPAC2-methylbenzenesulfonic acid;styrene;sulfane
SMILESC=Cc1ccccc1.Cc1ccccc1S(=O)(=O)O.S
InChIInChI=1S/C8H8.C7H8O3S.H2S/c1-2-8-6-4-3-5-7-8;1-6-4-2-3-5-7(6)11(8,9)10;/h2-7H,1H2;2-5H,1H3,(H,8,9,10);1H2
InChIKeyMEOGAXLJJHOTET-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.68
Rot. Bonds2

About 2-methylbenzenesulfonic acid;styrene;sulfane

2-methylbenzenesulfonic acid;styrene;sulfane (PubChem CID 174831179) has the molecular formula C15H18O3S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;styrene;sulfane.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;styrene;sulfane
PubChem CID174831179
Molecular FormulaC15H18O3S2
Molecular Weight310.44 g/mol
Exact Mass310.07
IUPAC Name2-methylbenzenesulfonic acid;styrene;sulfane
SMILESC=Cc1ccccc1.Cc1ccccc1S(=O)(=O)O.S
InChIInChI=1S/C8H8.C7H8O3S.H2S/c1-2-8-6-4-3-5-7-8;1-6-4-2-3-5-7(6)11(8,9)10;/h2-7H,1H2;2-5H,1H3,(H,8,9,10);1H2
InChIKeyMEOGAXLJJHOTET-UHFFFAOYSA-N
XLogP3.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methylbenzenesulfonic acid;styrene;sulfane?
The IUPAC name of 2-methylbenzenesulfonic acid;styrene;sulfane (CID 174831179) is 2-methylbenzenesulfonic acid;styrene;sulfane.
What is the SMILES notation for 2-methylbenzenesulfonic acid;styrene;sulfane?
The canonical SMILES for 2-methylbenzenesulfonic acid;styrene;sulfane is C=Cc1ccccc1.Cc1ccccc1S(=O)(=O)O.S.
What is the InChIKey of 2-methylbenzenesulfonic acid;styrene;sulfane?
The InChIKey is MEOGAXLJJHOTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H8O3S.H2S/c1-2-8-6-4-3-5-7-8;1-6-4-2-3-5-7(6)11(8,9)10;/h2-7H,1H2;2-5H,1H3,(H,8,9,10);1H2.
What are the key properties of 2-methylbenzenesulfonic acid;styrene;sulfane?
2-methylbenzenesulfonic acid;styrene;sulfane has a molecular weight of 310.44 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;styrene;sulfane is sourced from PubChem (CID 174831179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).