(1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate

C8H14O5S2 — CID 146441848

IUPAC(1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C8H14O5S2/c1-14(9,10)13-6-8(4-5-8)15(11,12)7-2-3-7/h7H,2-6H2,1H3
InChIKeyTVBHMJQVQWKBEA-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.07
Rot. Bonds5

About (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate

(1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate (PubChem CID 146441848) has the molecular formula C8H14O5S2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate
PubChem CID146441848
Molecular FormulaC8H14O5S2
Molecular Weight254.33 g/mol
Exact Mass254.03
IUPAC Name(1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C8H14O5S2/c1-14(9,10)13-6-8(4-5-8)15(11,12)7-2-3-7/h7H,2-6H2,1H3
InChIKeyTVBHMJQVQWKBEA-UHFFFAOYSA-N
XLogP0.07
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.07
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 (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate?
The IUPAC name of (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate (CID 146441848) is (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate.
What is the SMILES notation for (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate?
The canonical SMILES for (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate is CS(=O)(=O)OCC1(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate?
The InChIKey is TVBHMJQVQWKBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S2/c1-14(9,10)13-6-8(4-5-8)15(11,12)7-2-3-7/h7H,2-6H2,1H3.
What are the key properties of (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate?
(1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate has a molecular weight of 254.33 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate is sourced from PubChem (CID 146441848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).