(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride

C12H11ClO2 — CID 131986251

IUPAC(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride
SMILESCC#C[C@@H](CC(=O)Cl)c1ccc(O)cc1
InChIInChI=1S/C12H11ClO2/c1-2-3-10(8-12(13)15)9-4-6-11(14)7-5-9/h4-7,10,14H,8H2,1H3/t10-/m0/s1
InChIKeyXCLAAKBXXHWVGA-JTQLQIEISA-N
MW222.67 g/mol
LogP2.65
Rot. Bonds3

About (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride

(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride (PubChem CID 131986251) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride.

Molecular Properties

Compound Name(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride
PubChem CID131986251
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride
SMILESCC#C[C@@H](CC(=O)Cl)c1ccc(O)cc1
InChIInChI=1S/C12H11ClO2/c1-2-3-10(8-12(13)15)9-4-6-11(14)7-5-9/h4-7,10,14H,8H2,1H3/t10-/m0/s1
InChIKeyXCLAAKBXXHWVGA-JTQLQIEISA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
(3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide
CID 143797202
(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one
CID 71263337
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
3-(4-hydroxyphenyl)hex-4-ynal
CID 118155735
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid
CID 130331840
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride?
The IUPAC name of (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride (CID 131986251) is (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride.
What is the SMILES notation for (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride?
The canonical SMILES for (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride is CC#C[C@@H](CC(=O)Cl)c1ccc(O)cc1.
What is the InChIKey of (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride?
The InChIKey is XCLAAKBXXHWVGA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11ClO2/c1-2-3-10(8-12(13)15)9-4-6-11(14)7-5-9/h4-7,10,14H,8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride?
(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride has a molecular weight of 222.67 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride is sourced from PubChem (CID 131986251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).