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

C19H17ClO6S — CID 56594516

IUPAC2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C19H17ClO6S/c20-16-7-8-18(26-13-19(22)23)15(12-16)6-5-14-3-1-4-17(11-14)27(24,25)10-2-9-21/h1,3-4,7-8,11-12,21H,2,9-10,13H2,(H,22,23)
InChIKeyZBIQEQHZMXHNLB-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.36
Rot. Bonds7

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

2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid (PubChem CID 56594516) has the molecular formula C19H17ClO6S and a molecular weight of 408.86 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid
PubChem CID56594516
Molecular FormulaC19H17ClO6S
Molecular Weight408.86 g/mol
Exact Mass408.04
IUPAC Name2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C19H17ClO6S/c20-16-7-8-18(26-13-19(22)23)15(12-16)6-5-14-3-1-4-17(11-14)27(24,25)10-2-9-21/h1,3-4,7-8,11-12,21H,2,9-10,13H2,(H,22,23)
InChIKeyZBIQEQHZMXHNLB-UHFFFAOYSA-N
XLogP2.36
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid (CID 56594516) is 2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)CCCO)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid?
The InChIKey is ZBIQEQHZMXHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO6S/c20-16-7-8-18(26-13-19(22)23)15(12-16)6-5-14-3-1-4-17(11-14)27(24,25)10-2-9-21/h1,3-4,7-8,11-12,21H,2,9-10,13H2,(H,22,23).
What are the key properties of 2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid has a molecular weight of 408.86 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[3-(3-hydroxypropylsulfonyl)phenyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).