2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid

C17H26O4S — CID 158513981

IUPAC2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)O)c(CS(=O)(=O)CCCCCCCCC)c1[2H]
InChIInChI=1S/C17H26O4S/c1-2-3-4-5-6-7-10-13-22(20,21)14-15-11-8-9-12-16(15)17(18)19/h8-9,11-12H,2-7,10,13-14H2,1H3,(H,18,19)/i8D,9D,11D,12D
InChIKeyFBUFTJSNDQNMQC-RHMWTUETSA-N
MW330.48 g/mol
LogP4.05
Rot. Bonds11

About 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid

2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid (PubChem CID 158513981) has the molecular formula C17H26O4S and a molecular weight of 330.48 g/mol. Its IUPAC name is 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid
PubChem CID158513981
Molecular FormulaC17H26O4S
Molecular Weight330.48 g/mol
Exact Mass330.18
IUPAC Name2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)O)c(CS(=O)(=O)CCCCCCCCC)c1[2H]
InChIInChI=1S/C17H26O4S/c1-2-3-4-5-6-7-10-13-22(20,21)14-15-11-8-9-12-16(15)17(18)19/h8-9,11-12H,2-7,10,13-14H2,1H3,(H,18,19)/i8D,9D,11D,12D
InChIKeyFBUFTJSNDQNMQC-RHMWTUETSA-N
XLogP4.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid (CID 158513981) is 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid is [2H]c1c([2H])c([2H])c(C(=O)O)c(CS(=O)(=O)CCCCCCCCC)c1[2H].
What is the InChIKey of 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid?
The InChIKey is FBUFTJSNDQNMQC-RHMWTUETSA-N. The full InChI is InChI=1S/C17H26O4S/c1-2-3-4-5-6-7-10-13-22(20,21)14-15-11-8-9-12-16(15)17(18)19/h8-9,11-12H,2-7,10,13-14H2,1H3,(H,18,19)/i8D,9D,11D,12D.
What are the key properties of 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid?
2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid has a molecular weight of 330.48 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetradeuterio-6-(nonylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 158513981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).