3-cyanopropyl 2-methylsulfonylbenzoate

C12H13NO4S — CID 43022219

IUPAC3-cyanopropyl 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCCCC#N
InChIInChI=1S/C12H13NO4S/c1-18(15,16)11-7-3-2-6-10(11)12(14)17-9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3
InChIKeyLIZSZJBCTPOYSQ-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.55
Rot. Bonds5

About 3-cyanopropyl 2-methylsulfonylbenzoate

3-cyanopropyl 2-methylsulfonylbenzoate (PubChem CID 43022219) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-cyanopropyl 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name3-cyanopropyl 2-methylsulfonylbenzoate
PubChem CID43022219
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3-cyanopropyl 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCCCC#N
InChIInChI=1S/C12H13NO4S/c1-18(15,16)11-7-3-2-6-10(11)12(14)17-9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3
InChIKeyLIZSZJBCTPOYSQ-UHFFFAOYSA-N
XLogP1.55
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 7724426
2-cyanoethyl 2-methylbenzoate
CID 123131097
2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 159490005
3-cyanopropyl 2-methyl-5-sulfamoylbenzoate
CID 46573580
fluoro 2-methylsulfonylbenzoate
CID 118224514
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
decyl 2-sulfamoylbenzoate
CID 139665617
3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate
CID 46675585
butyl 2-cyanobenzoate
CID 67812258
heptyl 2-chlorosulfonylbenzoate
CID 87744508
2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 55310389

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-methylsulfonylbenzoate?
The IUPAC name of 3-cyanopropyl 2-methylsulfonylbenzoate (CID 43022219) is 3-cyanopropyl 2-methylsulfonylbenzoate.
What is the SMILES notation for 3-cyanopropyl 2-methylsulfonylbenzoate?
The canonical SMILES for 3-cyanopropyl 2-methylsulfonylbenzoate is CS(=O)(=O)c1ccccc1C(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl 2-methylsulfonylbenzoate?
The InChIKey is LIZSZJBCTPOYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-18(15,16)11-7-3-2-6-10(11)12(14)17-9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3.
What are the key properties of 3-cyanopropyl 2-methylsulfonylbenzoate?
3-cyanopropyl 2-methylsulfonylbenzoate has a molecular weight of 267.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-methylsulfonylbenzoate is sourced from PubChem (CID 43022219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).