butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate

C18H20O5S — CID 174542940

IUPACbutyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
SMILESCCCCOC(=O)c1c(O)ccc(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C18H20O5S/c1-3-4-12-23-18(20)17-13(2)16(11-10-15(17)19)24(21,22)14-8-6-5-7-9-14/h5-11,19H,3-4,12H2,1-2H3
InChIKeyHAJQIBRFQRWODP-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.49
Rot. Bonds6

About butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate

butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate (PubChem CID 174542940) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Namebutyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
PubChem CID174542940
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Namebutyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
SMILESCCCCOC(=O)c1c(O)ccc(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C18H20O5S/c1-3-4-12-23-18(20)17-13(2)16(11-10-15(17)19)24(21,22)14-8-6-5-7-9-14/h5-11,19H,3-4,12H2,1-2H3
InChIKeyHAJQIBRFQRWODP-UHFFFAOYSA-N
XLogP3.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate
CID 174542961
butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate
CID 174557360
butyl 2,6-dimethoxy-3-sulfamoylbenzoate
CID 65379600
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
decyl 2-sulfamoylbenzoate
CID 139665617
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate?
The IUPAC name of butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate (CID 174542940) is butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate.
What is the SMILES notation for butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate?
The canonical SMILES for butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate is CCCCOC(=O)c1c(O)ccc(S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate?
The InChIKey is HAJQIBRFQRWODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-3-4-12-23-18(20)17-13(2)16(11-10-15(17)19)24(21,22)14-8-6-5-7-9-14/h5-11,19H,3-4,12H2,1-2H3.
What are the key properties of butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate?
butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate has a molecular weight of 348.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate is sourced from PubChem (CID 174542940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).