2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid

C16H15ClO3 — CID 67432075

IUPAC2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid
SMILESC[C@H](c1ccc(CO)cc1Cl)c1ccccc1C(=O)O
InChIInChI=1S/C16H15ClO3/c1-10(12-4-2-3-5-14(12)16(19)20)13-7-6-11(9-18)8-15(13)17/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyPWQNKNUWOCMECK-JTQLQIEISA-N
MW290.75 g/mol
LogP3.68
Rot. Bonds4

About 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid

2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid (PubChem CID 67432075) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid
PubChem CID67432075
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid
SMILESC[C@H](c1ccc(CO)cc1Cl)c1ccccc1C(=O)O
InChIInChI=1S/C16H15ClO3/c1-10(12-4-2-3-5-14(12)16(19)20)13-7-6-11(9-18)8-15(13)17/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyPWQNKNUWOCMECK-JTQLQIEISA-N
XLogP3.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid?
The IUPAC name of 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid (CID 67432075) is 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid is C[C@H](c1ccc(CO)cc1Cl)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid?
The InChIKey is PWQNKNUWOCMECK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15ClO3/c1-10(12-4-2-3-5-14(12)16(19)20)13-7-6-11(9-18)8-15(13)17/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid?
2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid has a molecular weight of 290.75 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 67432075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).