2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid

C14H32O7S3 — CID 59037084

IUPAC2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid
SMILESCC(C)(CCCCS(=O)CCCCC(C)(C)S(=O)(=O)O)S(O)(O)O
InChIInChI=1S/C14H32O7S3/c1-13(2,23(16,17)18)9-5-7-11-22(15)12-8-6-10-14(3,4)24(19,20)21/h16-18H,5-12H2,1-4H3,(H,19,20,21)
InChIKeyYHVDXPBEPLBQAG-UHFFFAOYSA-N
MW408.60 g/mol
LogP3.74
Rot. Bonds12

About 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid

2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid (PubChem CID 59037084) has the molecular formula C14H32O7S3 and a molecular weight of 408.60 g/mol. Its IUPAC name is 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid
PubChem CID59037084
Molecular FormulaC14H32O7S3
Molecular Weight408.60 g/mol
Exact Mass408.13
IUPAC Name2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid
SMILESCC(C)(CCCCS(=O)CCCCC(C)(C)S(=O)(=O)O)S(O)(O)O
InChIInChI=1S/C14H32O7S3/c1-13(2,23(16,17)18)9-5-7-11-22(15)12-8-6-10-14(3,4)24(19,20)21/h16-18H,5-12H2,1-4H3,(H,19,20,21)
InChIKeyYHVDXPBEPLBQAG-UHFFFAOYSA-N
XLogP3.74
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.60
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid
CID 21303567
2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid
CID 10278776
2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid
CID 141053050
2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid
CID 87519711
3-(6,6-dimethylheptylsulfinyl)propanoic acid
CID 54117149
1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane
CID 147681735
4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
CID 10132076
6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;dihydrate
CID 157412037
6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol
CID 18752634
7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid
CID 18752762
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642
sulfuric acid;2,2,6,6-tetramethylheptane
CID 175200152

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid?
The IUPAC name of 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid (CID 59037084) is 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid.
What is the SMILES notation for 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid?
The canonical SMILES for 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid is CC(C)(CCCCS(=O)CCCCC(C)(C)S(=O)(=O)O)S(O)(O)O.
What is the InChIKey of 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid?
The InChIKey is YHVDXPBEPLBQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32O7S3/c1-13(2,23(16,17)18)9-5-7-11-22(15)12-8-6-10-14(3,4)24(19,20)21/h16-18H,5-12H2,1-4H3,(H,19,20,21).
What are the key properties of 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid?
2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid has a molecular weight of 408.60 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid is sourced from PubChem (CID 59037084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).