4-methylheptan-3-yl methanesulfonate

C9H20O3S — CID 90755743

IUPAC4-methylheptan-3-yl methanesulfonate
SMILESCCCC(C)C(CC)OS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-5-7-8(3)9(6-2)12-13(4,10)11/h8-9H,5-7H2,1-4H3
InChIKeyQYXKVRXDXRQRCH-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.18
Rot. Bonds6

About 4-methylheptan-3-yl methanesulfonate

4-methylheptan-3-yl methanesulfonate (PubChem CID 90755743) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 4-methylheptan-3-yl methanesulfonate.

Molecular Properties

Compound Name4-methylheptan-3-yl methanesulfonate
PubChem CID90755743
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name4-methylheptan-3-yl methanesulfonate
SMILESCCCC(C)C(CC)OS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-5-7-8(3)9(6-2)12-13(4,10)11/h8-9H,5-7H2,1-4H3
InChIKeyQYXKVRXDXRQRCH-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.18
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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Related Compounds

3-methylpentan-2-yl methanesulfonate
CID 89448678
pentan-2-yl methanesulfonate
CID 12859934
[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate
CID 135043734
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
3-ethylpentan-2-yl methanesulfonate
CID 91373609
(3R)-3,4-dimethylheptane
CID 59819300
1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
CID 101087304
[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate
CID 10926229
4-methylheptan-3-yl 2-methylidenebutanoate
CID 156770822
1-methylsulfonyloxybutyl acetate
CID 141334009
3-methylheptane-4-sulfonamide
CID 87086949
[(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate
CID 131881761

Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-3-yl methanesulfonate?
The IUPAC name of 4-methylheptan-3-yl methanesulfonate (CID 90755743) is 4-methylheptan-3-yl methanesulfonate.
What is the SMILES notation for 4-methylheptan-3-yl methanesulfonate?
The canonical SMILES for 4-methylheptan-3-yl methanesulfonate is CCCC(C)C(CC)OS(C)(=O)=O.
What is the InChIKey of 4-methylheptan-3-yl methanesulfonate?
The InChIKey is QYXKVRXDXRQRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-5-7-8(3)9(6-2)12-13(4,10)11/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-methylheptan-3-yl methanesulfonate?
4-methylheptan-3-yl methanesulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-3-yl methanesulfonate is sourced from PubChem (CID 90755743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).