2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid

C15H13ClO5S2 — CID 11773171

IUPAC2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid
SMILESCS(=O)(=O)c1ccccc1Sc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C15H13ClO5S2/c1-23(19,20)14-5-3-2-4-12(14)22-13-8-10(16)6-7-11(13)21-9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyHNUXVOMXQYGQQK-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.36
Rot. Bonds6

About 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid

2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid (PubChem CID 11773171) has the molecular formula C15H13ClO5S2 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid
PubChem CID11773171
Molecular FormulaC15H13ClO5S2
Molecular Weight372.85 g/mol
Exact Mass371.99
IUPAC Name2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid
SMILESCS(=O)(=O)c1ccccc1Sc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C15H13ClO5S2/c1-23(19,20)14-5-3-2-4-12(14)22-13-8-10(16)6-7-11(13)21-9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyHNUXVOMXQYGQQK-UHFFFAOYSA-N
XLogP3.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-[(5-methyl-2-pyridinyl)sulfanyl]phenoxy]acetic acid
CID 143006236
sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
CID 67346100
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
2-(2-chlorosulfonylphenoxy)acetic acid
CID 54560500
2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid
CID 11326709
2-(2-ethylsulfonylphenoxy)acetic acid
CID 114335185
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid (CID 11773171) is 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid is CS(=O)(=O)c1ccccc1Sc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid?
The InChIKey is HNUXVOMXQYGQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO5S2/c1-23(19,20)14-5-3-2-4-12(14)22-13-8-10(16)6-7-11(13)21-9-15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid?
2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid has a molecular weight of 372.85 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11773171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).