2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid

C18H16ClNO6S — CID 58522048

IUPAC2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C18H16ClNO6S/c19-15-4-5-17(26-12-18(22)23)14(9-15)3-2-13-8-16(11-20-10-13)27(24,25)7-1-6-21/h4-5,8-11,21H,1,6-7,12H2,(H,22,23)
InChIKeyCLLDJCKFEYSMOD-UHFFFAOYSA-N
MW409.85 g/mol
LogP1.75
Rot. Bonds7

About 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid (PubChem CID 58522048) has the molecular formula C18H16ClNO6S and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
PubChem CID58522048
Molecular FormulaC18H16ClNO6S
Molecular Weight409.85 g/mol
Exact Mass409.04
IUPAC Name2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C18H16ClNO6S/c19-15-4-5-17(26-12-18(22)23)14(9-15)3-2-13-8-16(11-20-10-13)27(24,25)7-1-6-21/h4-5,8-11,21H,1,6-7,12H2,(H,22,23)
InChIKeyCLLDJCKFEYSMOD-UHFFFAOYSA-N
XLogP1.75
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic 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-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid (CID 58522048) is 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)CCCO)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The InChIKey is CLLDJCKFEYSMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6S/c19-15-4-5-17(26-12-18(22)23)14(9-15)3-2-13-8-16(11-20-10-13)27(24,25)7-1-6-21/h4-5,8-11,21H,1,6-7,12H2,(H,22,23).
What are the key properties of 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid has a molecular weight of 409.85 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 58522048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).