3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid

C13H17ClO4S — CID 155339816

IUPAC3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid
SMILESCOCCCOc1cc(SCCC(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClO4S/c1-17-6-2-7-18-12-9-10(3-4-11(12)14)19-8-5-13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyTYOCJXQHUJKMHQ-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.32
Rot. Bonds9

About 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid

3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid (PubChem CID 155339816) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid
PubChem CID155339816
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Name3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid
SMILESCOCCCOc1cc(SCCC(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClO4S/c1-17-6-2-7-18-12-9-10(3-4-11(12)14)19-8-5-13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyTYOCJXQHUJKMHQ-UHFFFAOYSA-N
XLogP3.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.32
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

3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid
CID 155339699
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
[4-chloro-3-(3-methoxypropoxy)phenyl]methanol
CID 70333908
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid
CID 139490027
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
CID 23363323
2-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
CID 82365816
6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid
CID 69049805

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid (CID 155339816) is 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid is COCCCOc1cc(SCCC(=O)O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid?
The InChIKey is TYOCJXQHUJKMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-17-6-2-7-18-12-9-10(3-4-11(12)14)19-8-5-13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid?
3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid has a molecular weight of 304.80 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 155339816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).