12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid

C22H34O7S — CID 18795848

IUPAC12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCOc1ccccc1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C22H34O7S/c23-21(24)15-8-6-4-2-1-3-5-7-11-17-29-19-13-9-10-14-20(19)30(27,28)18-12-16-22(25)26/h9-10,13-14H,1-8,11-12,15-18H2,(H,23,24)(H,25,26)
InChIKeyFTMXDDZKRQMSQT-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.69
Rot. Bonds18

About 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid

12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid (PubChem CID 18795848) has the molecular formula C22H34O7S and a molecular weight of 442.57 g/mol. Its IUPAC name is 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid.

Molecular Properties

Compound Name12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid
PubChem CID18795848
Molecular FormulaC22H34O7S
Molecular Weight442.57 g/mol
Exact Mass442.20
IUPAC Name12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCOc1ccccc1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C22H34O7S/c23-21(24)15-8-6-4-2-1-3-5-7-11-17-29-19-13-9-10-14-20(19)30(27,28)18-12-16-22(25)26/h9-10,13-14H,1-8,11-12,15-18H2,(H,23,24)(H,25,26)
InChIKeyFTMXDDZKRQMSQT-UHFFFAOYSA-N
XLogP4.69
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid
CID 18796105
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
4-(2-hydroxyphenyl)sulfonylbutanoic acid
CID 84704454
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
7-(2-methylphenoxy)heptanoic acid
CID 92930643
7-(2-bromophenoxy)heptanoic acid
CID 39423766
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
3-(2-methoxyphenyl)sulfonylpropanoic acid
CID 61297989
2-(2-butoxyphenyl)sulfonylacetic acid
CID 151568979
7-(benzenesulfonyl)heptanoic acid
CID 70396928
9-phenoxynonanoic acid
CID 15887638
5-(2-ethylphenoxy)pentanoic acid
CID 43351498

Frequently Asked Questions

What is the IUPAC name of 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid?
The IUPAC name of 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid (CID 18795848) is 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid.
What is the SMILES notation for 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid?
The canonical SMILES for 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid is O=C(O)CCCCCCCCCCCOc1ccccc1S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid?
The InChIKey is FTMXDDZKRQMSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7S/c23-21(24)15-8-6-4-2-1-3-5-7-11-17-29-19-13-9-10-14-20(19)30(27,28)18-12-16-22(25)26/h9-10,13-14H,1-8,11-12,15-18H2,(H,23,24)(H,25,26).
What are the key properties of 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid?
12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid has a molecular weight of 442.57 g/mol, XLogP of 4.69, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid is sourced from PubChem (CID 18795848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).