6-(3-cyanopropylsulfonyl)hexanoic acid

C10H17NO4S — CID 117097998

IUPAC6-(3-cyanopropylsulfonyl)hexanoic acid
SMILESN#CCCCS(=O)(=O)CCCCCC(=O)O
InChIInChI=1S/C10H17NO4S/c11-7-3-5-9-16(14,15)8-4-1-2-6-10(12)13/h1-6,8-9H2,(H,12,13)
InChIKeyKPHDZBPMMFEOMS-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.35
Rot. Bonds9

About 6-(3-cyanopropylsulfonyl)hexanoic acid

6-(3-cyanopropylsulfonyl)hexanoic acid (PubChem CID 117097998) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-(3-cyanopropylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name6-(3-cyanopropylsulfonyl)hexanoic acid
PubChem CID117097998
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name6-(3-cyanopropylsulfonyl)hexanoic acid
SMILESN#CCCCS(=O)(=O)CCCCCC(=O)O
InChIInChI=1S/C10H17NO4S/c11-7-3-5-9-16(14,15)8-4-1-2-6-10(12)13/h1-6,8-9H2,(H,12,13)
InChIKeyKPHDZBPMMFEOMS-UHFFFAOYSA-N
XLogP1.35
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
5-(2-fluoroethylsulfonyl)pentanoic acid
CID 117098088
5-(fluoromethylsulfonyl)pentanoic acid
CID 84720987
4-(2-oxopropylsulfonyl)butanenitrile
CID 82183186
6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
CID 117097982
azane;decanedioic acid;tetrahydrate
CID 175249510
3-hexacosylsulfonylpropanoic acid
CID 174440164
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopropylsulfonyl)hexanoic acid?
The IUPAC name of 6-(3-cyanopropylsulfonyl)hexanoic acid (CID 117097998) is 6-(3-cyanopropylsulfonyl)hexanoic acid.
What is the SMILES notation for 6-(3-cyanopropylsulfonyl)hexanoic acid?
The canonical SMILES for 6-(3-cyanopropylsulfonyl)hexanoic acid is N#CCCCS(=O)(=O)CCCCCC(=O)O.
What is the InChIKey of 6-(3-cyanopropylsulfonyl)hexanoic acid?
The InChIKey is KPHDZBPMMFEOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c11-7-3-5-9-16(14,15)8-4-1-2-6-10(12)13/h1-6,8-9H2,(H,12,13).
What are the key properties of 6-(3-cyanopropylsulfonyl)hexanoic acid?
6-(3-cyanopropylsulfonyl)hexanoic acid has a molecular weight of 247.32 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopropylsulfonyl)hexanoic acid is sourced from PubChem (CID 117097998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).