[4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate

C10H12O5S3 — CID 51346773

IUPAC[4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIInChI=1S/C10H12O5S3/c1-17(11,12)15-8-2-4-10(5-3-8)18(13,14)7-9-6-16-9/h2-5,9H,6-7H2,1H3
InChIKeyLWHDLJDNHJFUSI-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.91
Rot. Bonds5

About [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate

[4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate (PubChem CID 51346773) has the molecular formula C10H12O5S3 and a molecular weight of 308.40 g/mol. Its IUPAC name is [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate
PubChem CID51346773
Molecular FormulaC10H12O5S3
Molecular Weight308.40 g/mol
Exact Mass307.98
IUPAC Name[4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIInChI=1S/C10H12O5S3/c1-17(11,12)15-8-2-4-10(5-3-8)18(13,14)7-9-6-16-9/h2-5,9H,6-7H2,1H3
InChIKeyLWHDLJDNHJFUSI-UHFFFAOYSA-N
XLogP0.91
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate?
The IUPAC name of [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate (CID 51346773) is [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1.
What is the InChIKey of [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate?
The InChIKey is LWHDLJDNHJFUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S3/c1-17(11,12)15-8-2-4-10(5-3-8)18(13,14)7-9-6-16-9/h2-5,9H,6-7H2,1H3.
What are the key properties of [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate?
[4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate has a molecular weight of 308.40 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiiran-2-ylmethylsulfonyl)phenyl] methanesulfonate is sourced from PubChem (CID 51346773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).