2-methyl-2-methylsulfonylheptan-3-ol

C9H20O3S — CID 115783263

IUPAC2-methyl-2-methylsulfonylheptan-3-ol
SMILESCCCCC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-5-6-7-8(10)9(2,3)13(4,11)12/h8,10H,5-7H2,1-4H3
InChIKeyMDXGGKJRWGKLIE-UHFFFAOYSA-N
MW208.32 g/mol
LogP1.36
Rot. Bonds5

About 2-methyl-2-methylsulfonylheptan-3-ol

2-methyl-2-methylsulfonylheptan-3-ol (PubChem CID 115783263) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonylheptan-3-ol.

Molecular Properties

Compound Name2-methyl-2-methylsulfonylheptan-3-ol
PubChem CID115783263
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name2-methyl-2-methylsulfonylheptan-3-ol
SMILESCCCCC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-5-6-7-8(10)9(2,3)13(4,11)12/h8,10H,5-7H2,1-4H3
InChIKeyMDXGGKJRWGKLIE-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-methylsulfonyldodecan-3-ol
CID 115782848
2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol
CID 115791112
1-ethoxy-3-methyl-3-methylsulfonylbutan-2-ol
CID 115818689
2,2-dimethylheptane-1,3-diol
CID 57266054
3-hydroxy-2,2-dimethylheptanamide
CID 91302287
hexan-2-ol;zirconium
CID 174835617
10-methyltetradecan-2-ol;sulfuric acid
CID 87592713
4-ethyl-2-methyl-2-methylsulfonylhexan-3-ol
CID 115821815
hexan-2-ol;pentan-2-ol
CID 88680973
1-hydroxypentane-1-sulfonic acid
CID 3016389
3-ethyl-3-methyloctane-2,4-diol
CID 57198922
2,2,3-trihydroxyheptanoic acid
CID 54223747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonylheptan-3-ol?
The IUPAC name of 2-methyl-2-methylsulfonylheptan-3-ol (CID 115783263) is 2-methyl-2-methylsulfonylheptan-3-ol.
What is the SMILES notation for 2-methyl-2-methylsulfonylheptan-3-ol?
The canonical SMILES for 2-methyl-2-methylsulfonylheptan-3-ol is CCCCC(O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonylheptan-3-ol?
The InChIKey is MDXGGKJRWGKLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-5-6-7-8(10)9(2,3)13(4,11)12/h8,10H,5-7H2,1-4H3.
What are the key properties of 2-methyl-2-methylsulfonylheptan-3-ol?
2-methyl-2-methylsulfonylheptan-3-ol has a molecular weight of 208.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonylheptan-3-ol is sourced from PubChem (CID 115783263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).