methylsulfinylmethane;prop-2-enyl benzenesulfonate

C11H16O4S2 — CID 174938509

IUPACmethylsulfinylmethane;prop-2-enyl benzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1.CS(C)=O
InChIInChI=1S/C9H10O3S.C2H6OS/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;1-4(2)3/h2-7H,1,8H2;1-2H3
InChIKeyIITZGFVYLQVRNC-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.57
Rot. Bonds4

About methylsulfinylmethane;prop-2-enyl benzenesulfonate

methylsulfinylmethane;prop-2-enyl benzenesulfonate (PubChem CID 174938509) has the molecular formula C11H16O4S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methylsulfinylmethane;prop-2-enyl benzenesulfonate.

Molecular Properties

Compound Namemethylsulfinylmethane;prop-2-enyl benzenesulfonate
PubChem CID174938509
Molecular FormulaC11H16O4S2
Molecular Weight276.38 g/mol
Exact Mass276.05
IUPAC Namemethylsulfinylmethane;prop-2-enyl benzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1.CS(C)=O
InChIInChI=1S/C9H10O3S.C2H6OS/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;1-4(2)3/h2-7H,1,8H2;1-2H3
InChIKeyIITZGFVYLQVRNC-UHFFFAOYSA-N
XLogP1.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;prop-2-enyl benzenesulfonate?
The IUPAC name of methylsulfinylmethane;prop-2-enyl benzenesulfonate (CID 174938509) is methylsulfinylmethane;prop-2-enyl benzenesulfonate.
What is the SMILES notation for methylsulfinylmethane;prop-2-enyl benzenesulfonate?
The canonical SMILES for methylsulfinylmethane;prop-2-enyl benzenesulfonate is C=CCOS(=O)(=O)c1ccccc1.CS(C)=O.
What is the InChIKey of methylsulfinylmethane;prop-2-enyl benzenesulfonate?
The InChIKey is IITZGFVYLQVRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.C2H6OS/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;1-4(2)3/h2-7H,1,8H2;1-2H3.
What are the key properties of methylsulfinylmethane;prop-2-enyl benzenesulfonate?
methylsulfinylmethane;prop-2-enyl benzenesulfonate has a molecular weight of 276.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethane;prop-2-enyl benzenesulfonate is sourced from PubChem (CID 174938509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).