[4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate

C10H12O3S3 — CID 3607285

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2SCCS2)cc1
InChIInChI=1S/C10H12O3S3/c1-16(11,12)13-9-4-2-8(3-5-9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3
InChIKeyJRZGCESRZLNOGT-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.50
Rot. Bonds3

About [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate

[4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate (PubChem CID 3607285) has the molecular formula C10H12O3S3 and a molecular weight of 276.40 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate
PubChem CID3607285
Molecular FormulaC10H12O3S3
Molecular Weight276.40 g/mol
Exact Mass275.99
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2SCCS2)cc1
InChIInChI=1S/C10H12O3S3/c1-16(11,12)13-9-4-2-8(3-5-9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3
InChIKeyJRZGCESRZLNOGT-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate (CID 3607285) is [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C2SCCS2)cc1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate?
The InChIKey is JRZGCESRZLNOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S3/c1-16(11,12)13-9-4-2-8(3-5-9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate?
[4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate has a molecular weight of 276.40 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 3607285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).