1-chloroheptan-2-yl methanesulfonate

C8H17ClO3S — CID 13226613

IUPAC1-chloroheptan-2-yl methanesulfonate
SMILESCCCCCC(CCl)OS(C)(=O)=O
InChIInChI=1S/C8H17ClO3S/c1-3-4-5-6-8(7-9)12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyLDIPTWJSQJQUHL-UHFFFAOYSA-N
MW228.74 g/mol
LogP2.15
Rot. Bonds7

About 1-chloroheptan-2-yl methanesulfonate

1-chloroheptan-2-yl methanesulfonate (PubChem CID 13226613) has the molecular formula C8H17ClO3S and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-chloroheptan-2-yl methanesulfonate.

Molecular Properties

Compound Name1-chloroheptan-2-yl methanesulfonate
PubChem CID13226613
Molecular FormulaC8H17ClO3S
Molecular Weight228.74 g/mol
Exact Mass228.06
IUPAC Name1-chloroheptan-2-yl methanesulfonate
SMILESCCCCCC(CCl)OS(C)(=O)=O
InChIInChI=1S/C8H17ClO3S/c1-3-4-5-6-8(7-9)12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyLDIPTWJSQJQUHL-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate
CID 54239775
1-chlorohexan-2-yl N,N-diethylsulfamate
CID 13498464
methyl (3R)-3-methylsulfonyloxyhexadecanoate
CID 54280116
dipentadecan-8-yl 5-methylsulfonyloxynonanedioate
CID 166055336
[(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate
CID 102295351
1-oxononan-2-yl methanesulfonate
CID 87934201
1-chloro-2-(1-chlorohexan-2-yloxy)hexane
CID 22186469
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
(2S)-1-chloro-2-(2-chloroethoxy)decane
CID 98152177

Frequently Asked Questions

What is the IUPAC name of 1-chloroheptan-2-yl methanesulfonate?
The IUPAC name of 1-chloroheptan-2-yl methanesulfonate (CID 13226613) is 1-chloroheptan-2-yl methanesulfonate.
What is the SMILES notation for 1-chloroheptan-2-yl methanesulfonate?
The canonical SMILES for 1-chloroheptan-2-yl methanesulfonate is CCCCCC(CCl)OS(C)(=O)=O.
What is the InChIKey of 1-chloroheptan-2-yl methanesulfonate?
The InChIKey is LDIPTWJSQJQUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO3S/c1-3-4-5-6-8(7-9)12-13(2,10)11/h8H,3-7H2,1-2H3.
What are the key properties of 1-chloroheptan-2-yl methanesulfonate?
1-chloroheptan-2-yl methanesulfonate has a molecular weight of 228.74 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroheptan-2-yl methanesulfonate is sourced from PubChem (CID 13226613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).