[3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium

C8H7Cl2O2S+ — CID 163625787

IUPAC[3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium
SMILESO=C(O)CSc1cccc([ClH+])c1Cl
InChIInChI=1S/C8H6Cl2O2S/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3,9H,4H2/p+1
InChIKeyHRWRPUBHALOLCN-UHFFFAOYSA-O
MW238.12 g/mol
LogP2.21
Rot. Bonds3

About [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium

[3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium (PubChem CID 163625787) has the molecular formula C8H7Cl2O2S+ and a molecular weight of 238.12 g/mol. Its IUPAC name is [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium.

Molecular Properties

Compound Name[3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium
PubChem CID163625787
Molecular FormulaC8H7Cl2O2S+
Molecular Weight238.12 g/mol
Exact Mass236.95
IUPAC Name[3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium
SMILESO=C(O)CSc1cccc([ClH+])c1Cl
InChIInChI=1S/C8H6Cl2O2S/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3,9H,4H2/p+1
InChIKeyHRWRPUBHALOLCN-UHFFFAOYSA-O
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium?
The IUPAC name of [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium (CID 163625787) is [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium.
What is the SMILES notation for [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium?
The canonical SMILES for [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium is O=C(O)CSc1cccc([ClH+])c1Cl.
What is the InChIKey of [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium?
The InChIKey is HRWRPUBHALOLCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6Cl2O2S/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3,9H,4H2/p+1.
What are the key properties of [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium?
[3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium has a molecular weight of 238.12 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carboxymethylsulfanyl)-2-chlorophenyl]chloranium is sourced from PubChem (CID 163625787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).