[4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate

C15H18ClO4S- — CID 174406761

IUPAC[4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate
SMILESO=C(O)C[C@@H](c1ccc(CS(=O)[O-])c(Cl)c1)C1CCCC1
InChIInChI=1S/C15H19ClO4S/c16-14-7-11(5-6-12(14)9-21(19)20)13(8-15(17)18)10-3-1-2-4-10/h5-7,10,13H,1-4,8-9H2,(H,17,18)(H,19,20)/p-1/t13-/m1/s1
InChIKeyRUTHYEPOTMYPSI-CYBMUJFWSA-M
MW329.83 g/mol
LogP3.47
Rot. Bonds6

About [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate

[4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate (PubChem CID 174406761) has the molecular formula C15H18ClO4S- and a molecular weight of 329.83 g/mol. Its IUPAC name is [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate
PubChem CID174406761
Molecular FormulaC15H18ClO4S-
Molecular Weight329.83 g/mol
Exact Mass329.06
IUPAC Name[4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate
SMILESO=C(O)C[C@@H](c1ccc(CS(=O)[O-])c(Cl)c1)C1CCCC1
InChIInChI=1S/C15H19ClO4S/c16-14-7-11(5-6-12(14)9-21(19)20)13(8-15(17)18)10-3-1-2-4-10/h5-7,10,13H,1-4,8-9H2,(H,17,18)(H,19,20)/p-1/t13-/m1/s1
InChIKeyRUTHYEPOTMYPSI-CYBMUJFWSA-M
XLogP3.47
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[cyclopentyl(propanoyloxy)methyl]phenyl]methanesulfinate
CID 174372437
[2-chloro-4-[(1R)-1-cyclopentyl-3-oxopropyl]phenyl]methanesulfinic acid
CID 174382875
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
CID 117423160
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
3-(2-chlorophenyl)-3-cyclohexylpropanoic acid
CID 82092094
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
3-cyclohexyl-3-(4-methoxyphenyl)propanoic acid
CID 82045590

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate?
The IUPAC name of [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate (CID 174406761) is [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate.
What is the SMILES notation for [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate?
The canonical SMILES for [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate is O=C(O)C[C@@H](c1ccc(CS(=O)[O-])c(Cl)c1)C1CCCC1.
What is the InChIKey of [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate?
The InChIKey is RUTHYEPOTMYPSI-CYBMUJFWSA-M. The full InChI is InChI=1S/C15H19ClO4S/c16-14-7-11(5-6-12(14)9-21(19)20)13(8-15(17)18)10-3-1-2-4-10/h5-7,10,13H,1-4,8-9H2,(H,17,18)(H,19,20)/p-1/t13-/m1/s1.
What are the key properties of [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate?
[4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate has a molecular weight of 329.83 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-carboxy-1-cyclopentylethyl]-2-chlorophenyl]methanesulfinate is sourced from PubChem (CID 174406761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).