[2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid

C9H11ClO3S — CID 174609981

IUPAC[2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid
SMILESCC(O)c1ccc(Cl)c(CS(=O)O)c1
InChIInChI=1S/C9H11ClO3S/c1-6(11)7-2-3-9(10)8(4-7)5-14(12)13/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyMAHXWERLSUMHKE-UHFFFAOYSA-N
MW234.70 g/mol
LogP2.12
Rot. Bonds3

About [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid

[2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid (PubChem CID 174609981) has the molecular formula C9H11ClO3S and a molecular weight of 234.70 g/mol. Its IUPAC name is [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid
PubChem CID174609981
Molecular FormulaC9H11ClO3S
Molecular Weight234.70 g/mol
Exact Mass234.01
IUPAC Name[2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid
SMILESCC(O)c1ccc(Cl)c(CS(=O)O)c1
InChIInChI=1S/C9H11ClO3S/c1-6(11)7-2-3-9(10)8(4-7)5-14(12)13/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyMAHXWERLSUMHKE-UHFFFAOYSA-N
XLogP2.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid?
The IUPAC name of [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid (CID 174609981) is [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid is CC(O)c1ccc(Cl)c(CS(=O)O)c1.
What is the InChIKey of [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid?
The InChIKey is MAHXWERLSUMHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S/c1-6(11)7-2-3-9(10)8(4-7)5-14(12)13/h2-4,6,11H,5H2,1H3,(H,12,13).
What are the key properties of [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid?
[2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid has a molecular weight of 234.70 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174609981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).