3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid

C14H26O6S — CID 139881048

IUPAC3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid
SMILESCCC(C)C(CC(=O)O)S(=O)(=O)C(CC(=O)O)C(C)CC
InChIInChI=1S/C14H26O6S/c1-5-9(3)11(7-13(15)16)21(19,20)12(8-14(17)18)10(4)6-2/h9-12H,5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyFNLMKTAAWHIVLF-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.18
Rot. Bonds10

About 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid

3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid (PubChem CID 139881048) has the molecular formula C14H26O6S and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid.

Molecular Properties

Compound Name3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid
PubChem CID139881048
Molecular FormulaC14H26O6S
Molecular Weight322.42 g/mol
Exact Mass322.15
IUPAC Name3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid
SMILESCCC(C)C(CC(=O)O)S(=O)(=O)C(CC(=O)O)C(C)CC
InChIInChI=1S/C14H26O6S/c1-5-9(3)11(7-13(15)16)21(19,20)12(8-14(17)18)10(4)6-2/h9-12H,5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyFNLMKTAAWHIVLF-UHFFFAOYSA-N
XLogP2.18
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Methylsulfonyl)cyclohexanecarboxylic acid
CID 70274085
2-Methanesulfonylcyclohexane-1-carboxylic acid
CID 115024682
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
2-(Cyclohexanesulfonyl)-3-methylbutanoic acid
CID 50986530
2-Methanesulfonylcyclopentane-1-carboxylic acid
CID 65046974
3-Methanesulfonylcyclopentane-1-carboxylic acid
CID 84719929
2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
2-(3-Fluoropropylsulfonyl)hexanoic acid
CID 87340956

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid?
The IUPAC name of 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid (CID 139881048) is 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid.
What is the SMILES notation for 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid?
The canonical SMILES for 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid is CCC(C)C(CC(=O)O)S(=O)(=O)C(CC(=O)O)C(C)CC.
What is the InChIKey of 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid?
The InChIKey is FNLMKTAAWHIVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6S/c1-5-9(3)11(7-13(15)16)21(19,20)12(8-14(17)18)10(4)6-2/h9-12H,5-8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid?
3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid has a molecular weight of 322.42 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid is sourced from PubChem (CID 139881048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).