8-chlorooctane-1-sulfinic acid

C8H17ClO2S — CID 91187177

IUPAC8-chlorooctane-1-sulfinic acid
SMILESO=S(O)CCCCCCCCCl
InChIInChI=1S/C8H17ClO2S/c9-7-5-3-1-2-4-6-8-12(10)11/h1-8H2,(H,10,11)
InChIKeyCUGSDMZUMYEJKI-UHFFFAOYSA-N
MW212.74 g/mol
LogP2.79
Rot. Bonds8

About 8-chlorooctane-1-sulfinic acid

8-chlorooctane-1-sulfinic acid (PubChem CID 91187177) has the molecular formula C8H17ClO2S and a molecular weight of 212.74 g/mol. Its IUPAC name is 8-chlorooctane-1-sulfinic acid.

Molecular Properties

Compound Name8-chlorooctane-1-sulfinic acid
PubChem CID91187177
Molecular FormulaC8H17ClO2S
Molecular Weight212.74 g/mol
Exact Mass212.06
IUPAC Name8-chlorooctane-1-sulfinic acid
SMILESO=S(O)CCCCCCCCCl
InChIInChI=1S/C8H17ClO2S/c9-7-5-3-1-2-4-6-8-12(10)11/h1-8H2,(H,10,11)
InChIKeyCUGSDMZUMYEJKI-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chlorooctane-1-sulfinic acid?
The IUPAC name of 8-chlorooctane-1-sulfinic acid (CID 91187177) is 8-chlorooctane-1-sulfinic acid.
What is the SMILES notation for 8-chlorooctane-1-sulfinic acid?
The canonical SMILES for 8-chlorooctane-1-sulfinic acid is O=S(O)CCCCCCCCCl.
What is the InChIKey of 8-chlorooctane-1-sulfinic acid?
The InChIKey is CUGSDMZUMYEJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2S/c9-7-5-3-1-2-4-6-8-12(10)11/h1-8H2,(H,10,11).
What are the key properties of 8-chlorooctane-1-sulfinic acid?
8-chlorooctane-1-sulfinic acid has a molecular weight of 212.74 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorooctane-1-sulfinic acid is sourced from PubChem (CID 91187177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).