(6-hydroxy-6-methylheptyl) methanesulfonate

C9H20O4S — CID 19045400

IUPAC(6-hydroxy-6-methylheptyl) methanesulfonate
SMILESCC(C)(O)CCCCCOS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-9(2,10)7-5-4-6-8-13-14(3,11)12/h10H,4-8H2,1-3H3
InChIKeyFHOBFFASFLJBCF-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.29
Rot. Bonds7

About (6-hydroxy-6-methylheptyl) methanesulfonate

(6-hydroxy-6-methylheptyl) methanesulfonate (PubChem CID 19045400) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is (6-hydroxy-6-methylheptyl) methanesulfonate.

Molecular Properties

Compound Name(6-hydroxy-6-methylheptyl) methanesulfonate
PubChem CID19045400
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name(6-hydroxy-6-methylheptyl) methanesulfonate
SMILESCC(C)(O)CCCCCOS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-9(2,10)7-5-4-6-8-13-14(3,11)12/h10H,4-8H2,1-3H3
InChIKeyFHOBFFASFLJBCF-UHFFFAOYSA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (6-hydroxy-6-methylheptyl) methanesulfonate?
The IUPAC name of (6-hydroxy-6-methylheptyl) methanesulfonate (CID 19045400) is (6-hydroxy-6-methylheptyl) methanesulfonate.
What is the SMILES notation for (6-hydroxy-6-methylheptyl) methanesulfonate?
The canonical SMILES for (6-hydroxy-6-methylheptyl) methanesulfonate is CC(C)(O)CCCCCOS(C)(=O)=O.
What is the InChIKey of (6-hydroxy-6-methylheptyl) methanesulfonate?
The InChIKey is FHOBFFASFLJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-9(2,10)7-5-4-6-8-13-14(3,11)12/h10H,4-8H2,1-3H3.
What are the key properties of (6-hydroxy-6-methylheptyl) methanesulfonate?
(6-hydroxy-6-methylheptyl) methanesulfonate has a molecular weight of 224.32 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-6-methylheptyl) methanesulfonate is sourced from PubChem (CID 19045400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).