benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate

C37H38O9S2 — CID 159893147

IUPACbenzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate
SMILESCCOc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.CCOc1ccc(S(=O)(=O)c2ccc(OC(=O)OC)cc2)cc1.c1ccccc1
InChIInChI=1S/C16H16O6S.C15H16O3S.C6H6/c1-3-21-12-4-8-14(9-5-12)23(18,19)15-10-6-13(7-11-15)22-16(17)20-2;1-3-18-13-6-10-15(11-7-13)19(16,17)14-8-4-12(2)5-9-14;1-2-4-6-5-3-1/h4-11H,3H2,1-2H3;4-11H,3H2,1-2H3;1-6H
InChIKeyNUZWXUJGXCDQHK-UHFFFAOYSA-N
MW690.84 g/mol
LogP7.98
Rot. Bonds9

About benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate

benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate (PubChem CID 159893147) has the molecular formula C37H38O9S2 and a molecular weight of 690.84 g/mol. Its IUPAC name is benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate.

Molecular Properties

Compound Namebenzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate
PubChem CID159893147
Molecular FormulaC37H38O9S2
Molecular Weight690.84 g/mol
Exact Mass690.20
IUPAC Namebenzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate
SMILESCCOc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.CCOc1ccc(S(=O)(=O)c2ccc(OC(=O)OC)cc2)cc1.c1ccccc1
InChIInChI=1S/C16H16O6S.C15H16O3S.C6H6/c1-3-21-12-4-8-14(9-5-12)23(18,19)15-10-6-13(7-11-15)22-16(17)20-2;1-3-18-13-6-10-15(11-7-13)19(16,17)14-8-4-12(2)5-9-14;1-2-4-6-5-3-1/h4-11H,3H2,1-2H3;4-11H,3H2,1-2H3;1-6H
InChIKeyNUZWXUJGXCDQHK-UHFFFAOYSA-N
XLogP7.98
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 110670646
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-ethoxybenzoate
CID 58003994
(4-ethoxyphenyl) 4-methoxycarbonyloxybenzoate
CID 14534505
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
2-(4-ethoxyphenoxy)-N'-(4-methylphenyl)sulfonylpropanehydrazide
CID 55353301
methyl (4-ethoxyphenyl)sulfonylformate
CID 117037047
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
[4-[4-[(4-methylphenyl)carbamoyloxy]phenyl]sulfonylphenyl] N-(4-methylphenyl)carbamate
CID 5112420
N-[(E)-2-(4-ethoxyphenyl)-2-phenylethenyl]-4-methylbenzenesulfonamide
CID 122398699
2-(4-ethoxyphenyl)-2-(4-methylphenyl)acetic acid
CID 82023855

Frequently Asked Questions

What is the IUPAC name of benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate?
The IUPAC name of benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate (CID 159893147) is benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate.
What is the SMILES notation for benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate?
The canonical SMILES for benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate is CCOc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.CCOc1ccc(S(=O)(=O)c2ccc(OC(=O)OC)cc2)cc1.c1ccccc1.
What is the InChIKey of benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate?
The InChIKey is NUZWXUJGXCDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S.C15H16O3S.C6H6/c1-3-21-12-4-8-14(9-5-12)23(18,19)15-10-6-13(7-11-15)22-16(17)20-2;1-3-18-13-6-10-15(11-7-13)19(16,17)14-8-4-12(2)5-9-14;1-2-4-6-5-3-1/h4-11H,3H2,1-2H3;4-11H,3H2,1-2H3;1-6H.
What are the key properties of benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate?
benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate has a molecular weight of 690.84 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate is sourced from PubChem (CID 159893147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).