[(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate

C18H18O4S — CID 166174400

IUPAC[(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate
SMILESC#CC[C@@](CO)(COS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-2-13-18(14-19,16-9-5-3-6-10-16)15-22-23(20,21)17-11-7-4-8-12-17/h1,3-12,19H,13-15H2/t18-/m1/s1
InChIKeyKDNQOEQPCQMTFH-GOSISDBHSA-N
MW330.40 g/mol
LogP2.35
Rot. Bonds7

About [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate

[(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate (PubChem CID 166174400) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate
PubChem CID166174400
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name[(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate
SMILESC#CC[C@@](CO)(COS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-2-13-18(14-19,16-9-5-3-6-10-16)15-22-23(20,21)17-11-7-4-8-12-17/h1,3-12,19H,13-15H2/t18-/m1/s1
InChIKeyKDNQOEQPCQMTFH-GOSISDBHSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
CID 166174406
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate
CID 155012618
2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid
CID 175313364
[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate
CID 89088812
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
2-phenyl-2-prop-2-ynylpent-4-ynoic acid
CID 24864797
6-hydroxyhexyl benzenesulfonate
CID 139815295
[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate
CID 88759767
CID 172684660
CID 172684660
2-bromoethyl benzenesulfonate
CID 3253796
2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
CID 79449954

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate?
The IUPAC name of [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate (CID 166174400) is [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate?
The canonical SMILES for [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate is C#CC[C@@](CO)(COS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate?
The InChIKey is KDNQOEQPCQMTFH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18O4S/c1-2-13-18(14-19,16-9-5-3-6-10-16)15-22-23(20,21)17-11-7-4-8-12-17/h1,3-12,19H,13-15H2/t18-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate?
[(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate has a molecular weight of 330.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate is sourced from PubChem (CID 166174400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).