(3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate

C18H22O5PS+ — CID 134563015

IUPAC(3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c2[P+](O)(C(C)(C)C)CO3)cc1
InChIInChI=1S/C18H22O5PS/c1-13-8-10-14(11-9-13)25(20,21)23-16-7-5-6-15-17(16)24(19,12-22-15)18(2,3)4/h5-11,19H,12H2,1-4H3/q+1
InChIKeyBBTACOHIMNHFNN-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.46
Rot. Bonds3

About (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate

(3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate (PubChem CID 134563015) has the molecular formula C18H22O5PS+ and a molecular weight of 381.41 g/mol. Its IUPAC name is (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate
PubChem CID134563015
Molecular FormulaC18H22O5PS+
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Name(3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c2[P+](O)(C(C)(C)C)CO3)cc1
InChIInChI=1S/C18H22O5PS/c1-13-8-10-14(11-9-13)25(20,21)23-16-7-5-6-15-17(16)24(19,12-22-15)18(2,3)4/h5-11,19H,12H2,1-4H3/q+1
InChIKeyBBTACOHIMNHFNN-UHFFFAOYSA-N
XLogP3.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
(2-methyl-1H-isoquinolin-5-yl) 4-methylbenzenesulfonate
CID 57076118
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate
CID 19079037
[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599077
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841
[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
CID 126116619

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate (CID 134563015) is (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc3c2[P+](O)(C(C)(C)C)CO3)cc1.
What is the InChIKey of (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate?
The InChIKey is BBTACOHIMNHFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5PS/c1-13-8-10-14(11-9-13)25(20,21)23-16-7-5-6-15-17(16)24(19,12-22-15)18(2,3)4/h5-11,19H,12H2,1-4H3/q+1.
What are the key properties of (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate?
(3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate has a molecular weight of 381.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-3-hydroxy-2H-1,3-benzoxaphosphol-3-ium-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 134563015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).