2-methylsulfonyloxyheptanedioic acid

C8H14O7S — CID 57165445

IUPAC2-methylsulfonyloxyheptanedioic acid
SMILESCS(=O)(=O)OC(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C8H14O7S/c1-16(13,14)15-6(8(11)12)4-2-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyROLZSLCLKYLATB-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.06
Rot. Bonds8

About 2-methylsulfonyloxyheptanedioic acid

2-methylsulfonyloxyheptanedioic acid (PubChem CID 57165445) has the molecular formula C8H14O7S and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-methylsulfonyloxyheptanedioic acid.

Molecular Properties

Compound Name2-methylsulfonyloxyheptanedioic acid
PubChem CID57165445
Molecular FormulaC8H14O7S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Name2-methylsulfonyloxyheptanedioic acid
SMILESCS(=O)(=O)OC(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C8H14O7S/c1-16(13,14)15-6(8(11)12)4-2-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyROLZSLCLKYLATB-UHFFFAOYSA-N
XLogP0.06
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

bis(2-propan-2-yloxyoctanedioic acid);titanium
CID 171618552
5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid
CID 123824058
(2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid
CID 56651540
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
(2R)-6-amino-6-oxo-2-sulfooxyhexanoic acid
CID 11356899
2,7-dimethoxyoctanedioic acid
CID 22717305
2-methylhenicosanedioic acid
CID 21286141
4-methylsulfonyloxybutanoic acid
CID 19373983
13-methyl-9-sulfooxytetradecanoic acid
CID 171121192
2-(3-carboxypropanoylperoxy)dodecanoic acid
CID 88844168
16-methylheptadecanoic acid
CID 87200881

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyloxyheptanedioic acid?
The IUPAC name of 2-methylsulfonyloxyheptanedioic acid (CID 57165445) is 2-methylsulfonyloxyheptanedioic acid.
What is the SMILES notation for 2-methylsulfonyloxyheptanedioic acid?
The canonical SMILES for 2-methylsulfonyloxyheptanedioic acid is CS(=O)(=O)OC(CCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-methylsulfonyloxyheptanedioic acid?
The InChIKey is ROLZSLCLKYLATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7S/c1-16(13,14)15-6(8(11)12)4-2-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-methylsulfonyloxyheptanedioic acid?
2-methylsulfonyloxyheptanedioic acid has a molecular weight of 254.26 g/mol, XLogP of 0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyloxyheptanedioic acid is sourced from PubChem (CID 57165445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).