trityl 4-methoxybenzenesulfonate

C26H22O4S — CID 139948091

IUPACtrityl 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22O4S/c1-29-24-17-19-25(20-18-24)31(27,28)30-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20H,1H3
InChIKeyLHSQECQZHYRNFZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.39
Rot. Bonds7

About trityl 4-methoxybenzenesulfonate

trityl 4-methoxybenzenesulfonate (PubChem CID 139948091) has the molecular formula C26H22O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is trityl 4-methoxybenzenesulfonate.

Molecular Properties

Compound Nametrityl 4-methoxybenzenesulfonate
PubChem CID139948091
Molecular FormulaC26H22O4S
Molecular Weight430.53 g/mol
Exact Mass430.12
IUPAC Nametrityl 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22O4S/c1-29-24-17-19-25(20-18-24)31(27,28)30-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20H,1H3
InChIKeyLHSQECQZHYRNFZ-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

trityl 4-fluorobenzenesulfonate
CID 139948123
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
CID 158808979
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 137498681
1-methoxy-4-[nitroso(diphenyl)methyl]benzene
CID 88893098
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
(2-methylpropan-2-yl)oxy 4-methoxybenzenesulfonate
CID 24972903
[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
CID 23726441
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate
CID 151825288
N-[(1R)-1-(4-methoxyphenyl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102049077
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-2-phenylpropan-1-amine
CID 170274194

Frequently Asked Questions

What is the IUPAC name of trityl 4-methoxybenzenesulfonate?
The IUPAC name of trityl 4-methoxybenzenesulfonate (CID 139948091) is trityl 4-methoxybenzenesulfonate.
What is the SMILES notation for trityl 4-methoxybenzenesulfonate?
The canonical SMILES for trityl 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of trityl 4-methoxybenzenesulfonate?
The InChIKey is LHSQECQZHYRNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4S/c1-29-24-17-19-25(20-18-24)31(27,28)30-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20H,1H3.
What are the key properties of trityl 4-methoxybenzenesulfonate?
trityl 4-methoxybenzenesulfonate has a molecular weight of 430.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trityl 4-methoxybenzenesulfonate is sourced from PubChem (CID 139948091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).