3-benzhydrylsulfonylpropyl prop-2-enoate

C19H20O4S — CID 175221844

IUPAC3-benzhydrylsulfonylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS(=O)(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-2-18(20)23-14-9-15-24(21,22)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h2-8,10-13,19H,1,9,14-15H2
InChIKeyVWBCQHLXOZWSSE-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.31
Rot. Bonds8

About 3-benzhydrylsulfonylpropyl prop-2-enoate

3-benzhydrylsulfonylpropyl prop-2-enoate (PubChem CID 175221844) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-benzhydrylsulfonylpropyl prop-2-enoate.

Molecular Properties

Compound Name3-benzhydrylsulfonylpropyl prop-2-enoate
PubChem CID175221844
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name3-benzhydrylsulfonylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS(=O)(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-2-18(20)23-14-9-15-24(21,22)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h2-8,10-13,19H,1,9,14-15H2
InChIKeyVWBCQHLXOZWSSE-UHFFFAOYSA-N
XLogP3.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
2-(2-phenylethylsulfonyl)ethyl prop-2-enoate
CID 171762741
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
butyl prop-2-enoate;2-hydroxy-1,2-diphenylethanone;methoxymethane
CID 174584403
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
3-(2-phenylethoxy)propyl prop-2-enoate
CID 141394105

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylsulfonylpropyl prop-2-enoate?
The IUPAC name of 3-benzhydrylsulfonylpropyl prop-2-enoate (CID 175221844) is 3-benzhydrylsulfonylpropyl prop-2-enoate.
What is the SMILES notation for 3-benzhydrylsulfonylpropyl prop-2-enoate?
The canonical SMILES for 3-benzhydrylsulfonylpropyl prop-2-enoate is C=CC(=O)OCCCS(=O)(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydrylsulfonylpropyl prop-2-enoate?
The InChIKey is VWBCQHLXOZWSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-2-18(20)23-14-9-15-24(21,22)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h2-8,10-13,19H,1,9,14-15H2.
What are the key properties of 3-benzhydrylsulfonylpropyl prop-2-enoate?
3-benzhydrylsulfonylpropyl prop-2-enoate has a molecular weight of 344.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylsulfonylpropyl prop-2-enoate is sourced from PubChem (CID 175221844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).