12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid

C22H34O7S — CID 18796105

IUPAC12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid
SMILESO=C(O)CCCCCCCCCCCS(=O)(=O)c1ccccc1OCCCC(=O)O
InChIInChI=1S/C22H34O7S/c23-21(24)15-8-6-4-2-1-3-5-7-11-18-30(27,28)20-14-10-9-13-19(20)29-17-12-16-22(25)26/h9-10,13-14H,1-8,11-12,15-18H2,(H,23,24)(H,25,26)
InChIKeyWJQSLYHHIFGJGF-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.69
Rot. Bonds18

About 12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid

12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid (PubChem CID 18796105) has the molecular formula C22H34O7S and a molecular weight of 442.57 g/mol. Its IUPAC name is 12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid.

Molecular Properties

Compound Name12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid
PubChem CID18796105
Molecular FormulaC22H34O7S
Molecular Weight442.57 g/mol
Exact Mass442.20
IUPAC Name12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid
SMILESO=C(O)CCCCCCCCCCCS(=O)(=O)c1ccccc1OCCCC(=O)O
InChIInChI=1S/C22H34O7S/c23-21(24)15-8-6-4-2-1-3-5-7-11-18-30(27,28)20-14-10-9-13-19(20)29-17-12-16-22(25)26/h9-10,13-14H,1-8,11-12,15-18H2,(H,23,24)(H,25,26)
InChIKeyWJQSLYHHIFGJGF-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'}

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Related Compounds

12-[2-(3-carboxypropylsulfonyl)phenoxy]dodecanoic acid
CID 18795848
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
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CID 70396928
4-(2-hydroxyphenyl)sulfonylbutanoic acid
CID 84704454
3-(2-methoxyphenyl)sulfonylpropanoic acid
CID 61297989
2-(2-butoxyphenyl)sulfonylacetic acid
CID 151568979
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
2-(3-carboxypropoxy)benzoic acid
CID 14661645
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122

Frequently Asked Questions

What is the IUPAC name of 12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid?
The IUPAC name of 12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid (CID 18796105) is 12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid.
What is the SMILES notation for 12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid?
The canonical SMILES for 12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid is O=C(O)CCCCCCCCCCCS(=O)(=O)c1ccccc1OCCCC(=O)O.
What is the InChIKey of 12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid?
The InChIKey is WJQSLYHHIFGJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7S/c23-21(24)15-8-6-4-2-1-3-5-7-11-18-30(27,28)20-14-10-9-13-19(20)29-17-12-16-22(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-carboxypropoxy)phenyl]sulfonyldodecanoic acid?
12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic 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-carboxypropoxy)phenyl]sulfonyldodecanoic acid is sourced from PubChem (CID 18796105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).