[cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate

C9H16O5S2 — CID 146443839

IUPAC[cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate
SMILESCC1(S(=O)(=O)C(OS(C)(=O)=O)C2CC2)CC1
InChIInChI=1S/C9H16O5S2/c1-9(5-6-9)16(12,13)8(7-3-4-7)14-15(2,10)11/h7-8H,3-6H2,1-2H3
InChIKeyBDEUFSBDUNXJEQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.67
Rot. Bonds5

About [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate

[cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate (PubChem CID 146443839) has the molecular formula C9H16O5S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate.

Molecular Properties

Compound Name[cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate
PubChem CID146443839
Molecular FormulaC9H16O5S2
Molecular Weight268.36 g/mol
Exact Mass268.04
IUPAC Name[cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate
SMILESCC1(S(=O)(=O)C(OS(C)(=O)=O)C2CC2)CC1
InChIInChI=1S/C9H16O5S2/c1-9(5-6-9)16(12,13)8(7-3-4-7)14-15(2,10)11/h7-8H,3-6H2,1-2H3
InChIKeyBDEUFSBDUNXJEQ-UHFFFAOYSA-N
XLogP0.67
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.67
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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Related Compounds

(2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate
CID 161149820
1-(1-methylcyclopropyl)ethyl methanesulfonate
CID 102620845
[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate
CID 10786947
[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate
CID 140990672
2,2-dicyclopropylethyl methanesulfonate
CID 23224634
[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate
CID 102620658
2-cyclopropylpropyl methanesulfonate
CID 175959221
1-methylcyclopropane-1-sulfonyl fluoride
CID 162341526
1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate
CID 135037964
[2,2-dichloro-1-(2,2-dimethylcyclopropyl)-3,3,3-trifluoropropyl] methanesulfonate
CID 23177061
[(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate
CID 101349431
CID 87100695
CID 87100695

Frequently Asked Questions

What is the IUPAC name of [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate?
The IUPAC name of [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate (CID 146443839) is [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate.
What is the SMILES notation for [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate?
The canonical SMILES for [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate is CC1(S(=O)(=O)C(OS(C)(=O)=O)C2CC2)CC1.
What is the InChIKey of [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate?
The InChIKey is BDEUFSBDUNXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S2/c1-9(5-6-9)16(12,13)8(7-3-4-7)14-15(2,10)11/h7-8H,3-6H2,1-2H3.
What are the key properties of [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate?
[cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate has a molecular weight of 268.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-(1-methylcyclopropyl)sulfonylmethyl] methanesulfonate is sourced from PubChem (CID 146443839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).