(4-methylphenyl)sulfonyl pentanoate;hydrate

C12H18O5S — CID 89388838

IUPAC(4-methylphenyl)sulfonyl pentanoate;hydrate
SMILESCCCCC(=O)OS(=O)(=O)c1ccc(C)cc1.O
InChIInChI=1S/C12H16O4S.H2O/c1-3-4-5-12(13)16-17(14,15)11-8-6-10(2)7-9-11;/h6-9H,3-5H2,1-2H3;1H2
InChIKeyVYNBAYOXYCWIMB-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.59
Rot. Bonds5

About (4-methylphenyl)sulfonyl pentanoate;hydrate

(4-methylphenyl)sulfonyl pentanoate;hydrate (PubChem CID 89388838) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl pentanoate;hydrate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl pentanoate;hydrate
PubChem CID89388838
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name(4-methylphenyl)sulfonyl pentanoate;hydrate
SMILESCCCCC(=O)OS(=O)(=O)c1ccc(C)cc1.O
InChIInChI=1S/C12H16O4S.H2O/c1-3-4-5-12(13)16-17(14,15)11-8-6-10(2)7-9-11;/h6-9H,3-5H2,1-2H3;1H2
InChIKeyVYNBAYOXYCWIMB-UHFFFAOYSA-N
XLogP1.59
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.59
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

(4-bromophenyl)sulfonyl octadecanoate
CID 175741708
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
benzenesulfonyl docosanoate
CID 140514307
5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid
CID 174538474
1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
CID 118137670
[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate
CID 134932595
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate
CID 173087347
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl pentanoate;hydrate?
The IUPAC name of (4-methylphenyl)sulfonyl pentanoate;hydrate (CID 89388838) is (4-methylphenyl)sulfonyl pentanoate;hydrate.
What is the SMILES notation for (4-methylphenyl)sulfonyl pentanoate;hydrate?
The canonical SMILES for (4-methylphenyl)sulfonyl pentanoate;hydrate is CCCCC(=O)OS(=O)(=O)c1ccc(C)cc1.O.
What is the InChIKey of (4-methylphenyl)sulfonyl pentanoate;hydrate?
The InChIKey is VYNBAYOXYCWIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S.H2O/c1-3-4-5-12(13)16-17(14,15)11-8-6-10(2)7-9-11;/h6-9H,3-5H2,1-2H3;1H2.
What are the key properties of (4-methylphenyl)sulfonyl pentanoate;hydrate?
(4-methylphenyl)sulfonyl pentanoate;hydrate has a molecular weight of 274.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl pentanoate;hydrate is sourced from PubChem (CID 89388838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).