2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid

C9H9ClO5S — CID 18448407

IUPAC2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCC(=O)O
InChIInChI=1S/C9H9ClO5S/c1-6-4-7(16(10,13)14)2-3-8(6)15-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyDCINLXKBUPEILD-UHFFFAOYSA-N
MW264.69 g/mol
LogP1.39
Rot. Bonds4

About 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid

2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid (PubChem CID 18448407) has the molecular formula C9H9ClO5S and a molecular weight of 264.69 g/mol. Its IUPAC name is 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid
PubChem CID18448407
Molecular FormulaC9H9ClO5S
Molecular Weight264.69 g/mol
Exact Mass263.99
IUPAC Name2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCC(=O)O
InChIInChI=1S/C9H9ClO5S/c1-6-4-7(16(10,13)14)2-3-8(6)15-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyDCINLXKBUPEILD-UHFFFAOYSA-N
XLogP1.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid?
The IUPAC name of 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid (CID 18448407) is 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid?
The canonical SMILES for 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid is Cc1cc(S(=O)(=O)Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid?
The InChIKey is DCINLXKBUPEILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO5S/c1-6-4-7(16(10,13)14)2-3-8(6)15-5-9(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid?
2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid has a molecular weight of 264.69 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorosulfonyl-2-methylphenoxy)acetic acid is sourced from PubChem (CID 18448407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).