1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene

C26H30O8S — CID 102162709

IUPAC1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene
SMILESCOc1cc(OC)c(C(c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H30O8S/c1-16-8-10-18(11-9-16)35(27,28)26(17-12-23(32-5)25(34-7)24(13-17)33-6)19-14-21(30-3)22(31-4)15-20(19)29-2/h8-15,26H,1-7H3
InChIKeyBYNCCNQGZAFRHX-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.61
Rot. Bonds10

About 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene

1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene (PubChem CID 102162709) has the molecular formula C26H30O8S and a molecular weight of 502.59 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene
PubChem CID102162709
Molecular FormulaC26H30O8S
Molecular Weight502.59 g/mol
Exact Mass502.17
IUPAC Name1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene
SMILESCOc1cc(OC)c(C(c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H30O8S/c1-16-8-10-18(11-9-16)35(27,28)26(17-12-23(32-5)25(34-7)24(13-17)33-6)19-14-21(30-3)22(31-4)15-20(19)29-2/h8-15,26H,1-7H3
InChIKeyBYNCCNQGZAFRHX-UHFFFAOYSA-N
XLogP4.61
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene
CID 87616052
1-[cyclohex-2-en-1-yl-(4-methylphenyl)sulfonylmethyl]-2,4,5-trimethoxybenzene
CID 46192908
2-methoxy-4-[(1S)-1-(4-methylphenyl)sulfonylethyl]phenol
CID 92524489
(4-methylphenyl)-(2,4,5-trimethoxyphenyl)methanamine
CID 43121496
2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene
CID 154721045
1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
CID 97291162
3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
(2R)-2-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylethanamine
CID 9167931
ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 74954972
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methylbenzenesulfonamide
CID 121315047
[(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium
CID 9167321
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene (CID 102162709) is 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene is COc1cc(OC)c(C(c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene?
The InChIKey is BYNCCNQGZAFRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8S/c1-16-8-10-18(11-9-16)35(27,28)26(17-12-23(32-5)25(34-7)24(13-17)33-6)19-14-21(30-3)22(31-4)15-20(19)29-2/h8-15,26H,1-7H3.
What are the key properties of 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene?
1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene has a molecular weight of 502.59 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene is sourced from PubChem (CID 102162709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).