(2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one

C13H15ClO2 — CID 53253771

IUPAC(2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](O)c1ccccc1Cl
InChIInChI=1S/C13H15ClO2/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1,3,5,7,10,13,16H,2,4,6,8H2/t10-,13-/m1/s1
InChIKeyWVRIMPACAHKSIW-ZWNOBZJWSA-N
MW238.71 g/mol
LogP3.13
Rot. Bonds2

About (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one

(2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one (PubChem CID 53253771) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one
PubChem CID53253771
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name(2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](O)c1ccccc1Cl
InChIInChI=1S/C13H15ClO2/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1,3,5,7,10,13,16H,2,4,6,8H2/t10-,13-/m1/s1
InChIKeyWVRIMPACAHKSIW-ZWNOBZJWSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one (CID 53253771) is (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@H](O)c1ccccc1Cl.
What is the InChIKey of (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one?
The InChIKey is WVRIMPACAHKSIW-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H15ClO2/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1,3,5,7,10,13,16H,2,4,6,8H2/t10-,13-/m1/s1.
What are the key properties of (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one?
(2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one has a molecular weight of 238.71 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(2-chlorophenyl)-hydroxymethyl]cyclohexan-1-one is sourced from PubChem (CID 53253771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).