6-(3-methylbutan-2-ylsulfonyl)hexanoic acid

C11H22O4S — CID 107746651

IUPAC6-(3-methylbutan-2-ylsulfonyl)hexanoic acid
SMILESCC(C)C(C)S(=O)(=O)CCCCCC(=O)O
InChIInChI=1S/C11H22O4S/c1-9(2)10(3)16(14,15)8-6-4-5-7-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)
InChIKeyBYFTWWKKBXFDDN-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.09
Rot. Bonds8

About 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid

6-(3-methylbutan-2-ylsulfonyl)hexanoic acid (PubChem CID 107746651) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name6-(3-methylbutan-2-ylsulfonyl)hexanoic acid
PubChem CID107746651
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name6-(3-methylbutan-2-ylsulfonyl)hexanoic acid
SMILESCC(C)C(C)S(=O)(=O)CCCCCC(=O)O
InChIInChI=1S/C11H22O4S/c1-9(2)10(3)16(14,15)8-6-4-5-7-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)
InChIKeyBYFTWWKKBXFDDN-UHFFFAOYSA-N
XLogP2.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-carboxyethylsulfonyl)pentanoic acid
CID 82182686
1-chloro-5-(3-methylbutan-2-ylsulfonyl)pentane
CID 107747028
7-chloro-7-pentylsulfonylheptanoic acid
CID 13406109
ethane-1,1-diol;hexanedioic acid
CID 160553867
methanol;tridecanedioic acid
CID 175511493
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid?
The IUPAC name of 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid (CID 107746651) is 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid.
What is the SMILES notation for 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid?
The canonical SMILES for 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid is CC(C)C(C)S(=O)(=O)CCCCCC(=O)O.
What is the InChIKey of 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid?
The InChIKey is BYFTWWKKBXFDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-9(2)10(3)16(14,15)8-6-4-5-7-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid?
6-(3-methylbutan-2-ylsulfonyl)hexanoic acid has a molecular weight of 250.36 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutan-2-ylsulfonyl)hexanoic acid is sourced from PubChem (CID 107746651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).