(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate

C18H13ClO4S — CID 18081225

IUPAC(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)Oc2ccc(Cl)c3ccccc23)cc1
InChIInChI=1S/C18H13ClO4S/c1-24(21,22)13-8-6-12(7-9-13)18(20)23-17-11-10-16(19)14-4-2-3-5-15(14)17/h2-11H,1H3
InChIKeyNEVKARWIHMQGEQ-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.12
Rot. Bonds3

About (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate

(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate (PubChem CID 18081225) has the molecular formula C18H13ClO4S and a molecular weight of 360.82 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
PubChem CID18081225
Molecular FormulaC18H13ClO4S
Molecular Weight360.82 g/mol
Exact Mass360.02
IUPAC Name(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)Oc2ccc(Cl)c3ccccc23)cc1
InChIInChI=1S/C18H13ClO4S/c1-24(21,22)13-8-6-12(7-9-13)18(20)23-17-11-10-16(19)14-4-2-3-5-15(14)17/h2-11H,1H3
InChIKeyNEVKARWIHMQGEQ-UHFFFAOYSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7920028
(4-chloronaphthalen-1-yl) 2-methylprop-2-enoate
CID 13195611
(4-chloronaphthalen-1-yl) 2-iodobenzoate
CID 7919991
(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate
CID 7919944
(4-chloronaphthalen-1-yl) pyridine-2-carboxylate
CID 18075291
[4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate
CID 23861752
(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
CID 26096675
(2-chloro-5-sulfamoylphenyl) benzoate
CID 174732277
(4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate
CID 24603293
(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate
CID 7313966
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
(3-methylphenyl) 4-methylsulfonylbenzoate
CID 26097547

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate?
The IUPAC name of (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate (CID 18081225) is (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)Oc2ccc(Cl)c3ccccc23)cc1.
What is the InChIKey of (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate?
The InChIKey is NEVKARWIHMQGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4S/c1-24(21,22)13-8-6-12(7-9-13)18(20)23-17-11-10-16(19)14-4-2-3-5-15(14)17/h2-11H,1H3.
What are the key properties of (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate?
(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate has a molecular weight of 360.82 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate is sourced from PubChem (CID 18081225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).