[4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate

C28H24N2O4S — CID 102079654

IUPAC[4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(OCc3ccccc3)n3cnc4ccccc43)cc2)cc1
InChIInChI=1S/C28H24N2O4S/c1-21-11-17-25(18-12-21)35(31,32)34-24-15-13-23(14-16-24)28(33-19-22-7-3-2-4-8-22)30-20-29-26-9-5-6-10-27(26)30/h2-18,20,28H,19H2,1H3
InChIKeyCVGAKUYHQABCKN-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.88
Rot. Bonds8

About [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate

[4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 102079654) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID102079654
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name[4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(OCc3ccccc3)n3cnc4ccccc43)cc2)cc1
InChIInChI=1S/C28H24N2O4S/c1-21-11-17-25(18-12-21)35(31,32)34-24-15-13-23(14-16-24)28(33-19-22-7-3-2-4-8-22)30-20-29-26-9-5-6-10-27(26)30/h2-18,20,28H,19H2,1H3
InChIKeyCVGAKUYHQABCKN-UHFFFAOYSA-N
XLogP5.88
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate
CID 110504371
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate
CID 174898792
[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid
CID 86630516

Frequently Asked Questions

What is the IUPAC name of [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate (CID 102079654) is [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(OCc3ccccc3)n3cnc4ccccc43)cc2)cc1.
What is the InChIKey of [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is CVGAKUYHQABCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-21-11-17-25(18-12-21)35(31,32)34-24-15-13-23(14-16-24)28(33-19-22-7-3-2-4-8-22)30-20-29-26-9-5-6-10-27(26)30/h2-18,20,28H,19H2,1H3.
What are the key properties of [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate?
[4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 484.58 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102079654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).