[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate

C22H20O4S — CID 23247673

IUPAC[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2c3ccccc3O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H20O4S/c1-16-11-13-18(14-12-16)27(23,24)25-15-20-19-9-5-6-10-21(19)26-22(20)17-7-3-2-4-8-17/h2-14,20,22H,15H2,1H3/t20-,22+/m0/s1
InChIKeyWJCRFTTXOUCCAH-RBBKRZOGSA-N
MW380.47 g/mol
LogP4.62
Rot. Bonds5

About [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate

[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 23247673) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID23247673
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2c3ccccc3O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H20O4S/c1-16-11-13-18(14-12-16)27(23,24)25-15-20-19-9-5-6-10-21(19)26-22(20)17-7-3-2-4-8-17/h2-14,20,22H,15H2,1H3/t20-,22+/m0/s1
InChIKeyWJCRFTTXOUCCAH-RBBKRZOGSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
2-[(2R,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 14250425
9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate
CID 154449361
[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 15634536
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
CID 12583733
[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate
CID 59622404
2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
CID 14838443
[(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 10982898
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 101065289
(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate
CID 19079037

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate (CID 23247673) is [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2c3ccccc3O[C@@H]2c2ccccc2)cc1.
What is the InChIKey of [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WJCRFTTXOUCCAH-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H20O4S/c1-16-11-13-18(14-12-16)27(23,24)25-15-20-19-9-5-6-10-21(19)26-22(20)17-7-3-2-4-8-17/h2-14,20,22H,15H2,1H3/t20-,22+/m0/s1.
What are the key properties of [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate?
[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 380.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23247673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).