heptan-2-yl methanesulfonate

C8H18O3S — CID 23325563

IUPACheptan-2-yl methanesulfonate
SMILESCCCCCC(C)OS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-5-6-7-8(2)11-12(3,9)10/h8H,4-7H2,1-3H3
InChIKeyZFLRDIUZHADLSV-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.93
Rot. Bonds6

About heptan-2-yl methanesulfonate

heptan-2-yl methanesulfonate (PubChem CID 23325563) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is heptan-2-yl methanesulfonate.

Molecular Properties

Compound Nameheptan-2-yl methanesulfonate
PubChem CID23325563
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Nameheptan-2-yl methanesulfonate
SMILESCCCCCC(C)OS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-5-6-7-8(2)11-12(3,9)10/h8H,4-7H2,1-3H3
InChIKeyZFLRDIUZHADLSV-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptan-2-yl methanesulfonate?
The IUPAC name of heptan-2-yl methanesulfonate (CID 23325563) is heptan-2-yl methanesulfonate.
What is the SMILES notation for heptan-2-yl methanesulfonate?
The canonical SMILES for heptan-2-yl methanesulfonate is CCCCCC(C)OS(C)(=O)=O.
What is the InChIKey of heptan-2-yl methanesulfonate?
The InChIKey is ZFLRDIUZHADLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-4-5-6-7-8(2)11-12(3,9)10/h8H,4-7H2,1-3H3.
What are the key properties of heptan-2-yl methanesulfonate?
heptan-2-yl methanesulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl methanesulfonate is sourced from PubChem (CID 23325563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).