[2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid

C15H19ClO3S — CID 174382875

IUPAC[2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid
SMILESO=CC[C@@H](c1ccc(CS(=O)O)c(Cl)c1)C1CCCC1
InChIInChI=1S/C15H19ClO3S/c16-15-9-12(5-6-13(15)10-20(18)19)14(7-8-17)11-3-1-2-4-11/h5-6,8-9,11,14H,1-4,7,10H2,(H,18,19)/t14-/m1/s1
InChIKeyHMFGLTWMCYMDBF-CQSZACIVSA-N
MW314.83 g/mol
LogP3.92
Rot. Bonds6

About [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid

[2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid (PubChem CID 174382875) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid
PubChem CID174382875
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name[2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid
SMILESO=CC[C@@H](c1ccc(CS(=O)O)c(Cl)c1)C1CCCC1
InChIInChI=1S/C15H19ClO3S/c16-15-9-12(5-6-13(15)10-20(18)19)14(7-8-17)11-3-1-2-4-11/h5-6,8-9,11,14H,1-4,7,10H2,(H,18,19)/t14-/m1/s1
InChIKeyHMFGLTWMCYMDBF-CQSZACIVSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid?
The IUPAC name of [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid (CID 174382875) is [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid?
The canonical SMILES for [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid is O=CC[C@@H](c1ccc(CS(=O)O)c(Cl)c1)C1CCCC1.
What is the InChIKey of [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid?
The InChIKey is HMFGLTWMCYMDBF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19ClO3S/c16-15-9-12(5-6-13(15)10-20(18)19)14(7-8-17)11-3-1-2-4-11/h5-6,8-9,11,14H,1-4,7,10H2,(H,18,19)/t14-/m1/s1.
What are the key properties of [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid?
[2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid has a molecular weight of 314.83 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174382875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).