(5-methyl(213C)cyclohepten-1-yl) methanesulfonate

C9H16O3S — CID 11084982

IUPAC(5-methyl(213C)cyclohepten-1-yl) methanesulfonate
SMILESCC1CC[13CH]=C(OS(C)(=O)=O)CC1
InChIInChI=1S/C9H16O3S/c1-8-4-3-5-9(7-6-8)12-13(2,10)11/h5,8H,3-4,6-7H2,1-2H3/i5+1
InChIKeyJHAIMIHUPWGFQH-HOSYLAQJSA-N
MW205.28 g/mol
LogP2.06
Rot. Bonds2

About (5-methyl(213C)cyclohepten-1-yl) methanesulfonate

(5-methyl(213C)cyclohepten-1-yl) methanesulfonate (PubChem CID 11084982) has the molecular formula C9H16O3S and a molecular weight of 205.28 g/mol. Its IUPAC name is (5-methyl(213C)cyclohepten-1-yl) methanesulfonate.

Molecular Properties

Compound Name(5-methyl(213C)cyclohepten-1-yl) methanesulfonate
PubChem CID11084982
Molecular FormulaC9H16O3S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name(5-methyl(213C)cyclohepten-1-yl) methanesulfonate
SMILESCC1CC[13CH]=C(OS(C)(=O)=O)CC1
InChIInChI=1S/C9H16O3S/c1-8-4-3-5-9(7-6-8)12-13(2,10)11/h5,8H,3-4,6-7H2,1-2H3/i5+1
InChIKeyJHAIMIHUPWGFQH-HOSYLAQJSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5-methyl(213C)cyclohepten-1-yl) methanesulfonate?
The IUPAC name of (5-methyl(213C)cyclohepten-1-yl) methanesulfonate (CID 11084982) is (5-methyl(213C)cyclohepten-1-yl) methanesulfonate.
What is the SMILES notation for (5-methyl(213C)cyclohepten-1-yl) methanesulfonate?
The canonical SMILES for (5-methyl(213C)cyclohepten-1-yl) methanesulfonate is CC1CC[13CH]=C(OS(C)(=O)=O)CC1.
What is the InChIKey of (5-methyl(213C)cyclohepten-1-yl) methanesulfonate?
The InChIKey is JHAIMIHUPWGFQH-HOSYLAQJSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8-4-3-5-9(7-6-8)12-13(2,10)11/h5,8H,3-4,6-7H2,1-2H3/i5+1.
What are the key properties of (5-methyl(213C)cyclohepten-1-yl) methanesulfonate?
(5-methyl(213C)cyclohepten-1-yl) methanesulfonate has a molecular weight of 205.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl(213C)cyclohepten-1-yl) methanesulfonate is sourced from PubChem (CID 11084982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).