2-chloro-4-hydroxysulfanylbenzoic acid

C7H5ClO3S — CID 145483656

IUPAC2-chloro-4-hydroxysulfanylbenzoic acid
SMILESO=C(O)c1ccc(SO)cc1Cl
InChIInChI=1S/C7H5ClO3S/c8-6-3-4(12-11)1-2-5(6)7(9)10/h1-3,11H,(H,9,10)
InChIKeyJISUIRIFSSYFCW-UHFFFAOYSA-N
MW204.63 g/mol
LogP2.60
Rot. Bonds2

About 2-chloro-4-hydroxysulfanylbenzoic acid

2-chloro-4-hydroxysulfanylbenzoic acid (PubChem CID 145483656) has the molecular formula C7H5ClO3S and a molecular weight of 204.63 g/mol. Its IUPAC name is 2-chloro-4-hydroxysulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-hydroxysulfanylbenzoic acid
PubChem CID145483656
Molecular FormulaC7H5ClO3S
Molecular Weight204.63 g/mol
Exact Mass203.96
IUPAC Name2-chloro-4-hydroxysulfanylbenzoic acid
SMILESO=C(O)c1ccc(SO)cc1Cl
InChIInChI=1S/C7H5ClO3S/c8-6-3-4(12-11)1-2-5(6)7(9)10/h1-3,11H,(H,9,10)
InChIKeyJISUIRIFSSYFCW-UHFFFAOYSA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxysulfanylbenzoic acid?
The IUPAC name of 2-chloro-4-hydroxysulfanylbenzoic acid (CID 145483656) is 2-chloro-4-hydroxysulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-4-hydroxysulfanylbenzoic acid?
The canonical SMILES for 2-chloro-4-hydroxysulfanylbenzoic acid is O=C(O)c1ccc(SO)cc1Cl.
What is the InChIKey of 2-chloro-4-hydroxysulfanylbenzoic acid?
The InChIKey is JISUIRIFSSYFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3S/c8-6-3-4(12-11)1-2-5(6)7(9)10/h1-3,11H,(H,9,10).
What are the key properties of 2-chloro-4-hydroxysulfanylbenzoic acid?
2-chloro-4-hydroxysulfanylbenzoic acid has a molecular weight of 204.63 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxysulfanylbenzoic acid is sourced from PubChem (CID 145483656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).