[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C27H29FO8S2 — CID 23538349

IUPAC[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1c(-c2ccc(OS(C)(=O)=O)cc2)cc(C)c(-c2ccc(OCC=C(C)C)c(F)c2)c1OS(C)(=O)=O
InChIInChI=1S/C27H29FO8S2/c1-17(2)13-14-34-24-12-9-20(16-23(24)28)25-18(3)15-22(26(33-4)27(25)36-38(6,31)32)19-7-10-21(11-8-19)35-37(5,29)30/h7-13,15-16H,14H2,1-6H3
InChIKeyIRRQNVXPERQXQT-UHFFFAOYSA-N
MW564.65 g/mol
LogP5.50
Rot. Bonds10

About [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538349) has the molecular formula C27H29FO8S2 and a molecular weight of 564.65 g/mol. Its IUPAC name is [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID23538349
Molecular FormulaC27H29FO8S2
Molecular Weight564.65 g/mol
Exact Mass564.13
IUPAC Name[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1c(-c2ccc(OS(C)(=O)=O)cc2)cc(C)c(-c2ccc(OCC=C(C)C)c(F)c2)c1OS(C)(=O)=O
InChIInChI=1S/C27H29FO8S2/c1-17(2)13-14-34-24-12-9-20(16-23(24)28)25-18(3)15-22(26(33-4)27(25)36-38(6,31)32)19-7-10-21(11-8-19)35-37(5,29)30/h7-13,15-16H,14H2,1-6H3
InChIKeyIRRQNVXPERQXQT-UHFFFAOYSA-N
XLogP5.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate with MolForge

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Related Compounds

Riccardin C derivative, 19a
CID 10528213
Riccardin C derivative, 19b
CID 24860506
2-[(Z)-2-[4-methoxy-3-(2-methoxyethoxy)phenyl]ethenyl]naphthalene
CID 44388057
2-[(E)-2-[4-methoxy-3-(2-methoxyethoxy)phenyl]ethenyl]naphthalene
CID 44388080
(E)-11,12-Dimethoxy-8-methyl-10-methylene-5,6,9,10-tetrahydrodibenzo[a,c][10]annulen-3-yl trifluoromethanesulfonate
CID 66557209
1,4-Bis(3,4-dimethoxyphenyl)-2,3-diethoxybenzene
CID 118737872
[4-[3-[3,4-Bis(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate
CID 145955600
(4,18-Dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate
CID 155562375
3-[2-(3,4-Dimethoxyphenyl)-7-methoxy-3-(methylsulfonyloxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propyl methanesulfonate
CID 177649036
(2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate
CID 139249523
(8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene
CID 56647665
2-Methoxy-8-methyl-1-phenylmethoxynaphthalene
CID 85794554

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538349) is [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1c(-c2ccc(OS(C)(=O)=O)cc2)cc(C)c(-c2ccc(OCC=C(C)C)c(F)c2)c1OS(C)(=O)=O.
What is the InChIKey of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is IRRQNVXPERQXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO8S2/c1-17(2)13-14-34-24-12-9-20(16-23(24)28)25-18(3)15-22(26(33-4)27(25)36-38(6,31)32)19-7-10-21(11-8-19)35-37(5,29)30/h7-13,15-16H,14H2,1-6H3.
What are the key properties of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 564.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).