methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate

C19H22O5S — CID 102035252

IUPACmethyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate
SMILESCCCCc1cc(S(=O)(=O)c2ccccc2)c(C)c(C(=O)OC)c1O
InChIInChI=1S/C19H22O5S/c1-4-5-9-14-12-16(13(2)17(18(14)20)19(21)24-3)25(22,23)15-10-7-6-8-11-15/h6-8,10-12,20H,4-5,9H2,1-3H3
InChIKeyCMEMIIKZMUTIPG-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.66
Rot. Bonds6

About methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate

methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate (PubChem CID 102035252) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate
PubChem CID102035252
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Namemethyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate
SMILESCCCCc1cc(S(=O)(=O)c2ccccc2)c(C)c(C(=O)OC)c1O
InChIInChI=1S/C19H22O5S/c1-4-5-9-14-12-16(13(2)17(18(14)20)19(21)24-3)25(22,23)15-10-7-6-8-11-15/h6-8,10-12,20H,4-5,9H2,1-3H3
InChIKeyCMEMIIKZMUTIPG-UHFFFAOYSA-N
XLogP3.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Fluorosulfonyl)-1-hydroxy-2-naphthalenecarboxylic acid
CID 70046
4-Aminosulphonyl-1-hydroxy-2-naphthoic acid
CID 97423
Phenyl 4-(phenylsulfonyl)-1-hydroxy-2-naphthoate
CID 4069869
6-(Benzenesulfonylmethyl)-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
CID 166629010
Methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
CID 25208972
Methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate
CID 102035254
Methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate
CID 102587164
5,5'-Thiodisalicylic acid, dimethyl ester
CID 520131
ST51040292
CID 5250118
Methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate
CID 46928817
Methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate
CID 102041569
3-Tert-butyl-5-[(2,3-difluorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid
CID 11962436

Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate?
The IUPAC name of methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate (CID 102035252) is methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate.
What is the SMILES notation for methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate?
The canonical SMILES for methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate is CCCCc1cc(S(=O)(=O)c2ccccc2)c(C)c(C(=O)OC)c1O.
What is the InChIKey of methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate?
The InChIKey is CMEMIIKZMUTIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S/c1-4-5-9-14-12-16(13(2)17(18(14)20)19(21)24-3)25(22,23)15-10-7-6-8-11-15/h6-8,10-12,20H,4-5,9H2,1-3H3.
What are the key properties of methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate?
methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate has a molecular weight of 362.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate is sourced from PubChem (CID 102035252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).