4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate — IUPAC name, SMILES, InChIKey & properties

Name: 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate

4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 157383611) has the molecular formula C77H55F10O25S5-5 and a molecular weight of 1730.58 g/mol. Its IUPAC name is 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name	4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID	157383611
Molecular Formula	C77H55F10O25S5-5
Molecular Weight	1730.58 g/mol
Exact Mass	1729.15
IUPAC Name	4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
SMILES	C=Cc1c(F)c(F)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(F)c1F.C=Cc1ccc(OCCOc2ccc(S(=O)(=O)[O-])cc2)c(C(=O)OC)c1.C=Cc1cccc(OCC(=O)c2ccc(S(=O)(=O)[O-])cc2)c1.C=Cc1cccc(Oc2ccc(S(=O)(=O)[O-])cc2)c1.C=Cc1cccc2c(OC(=O)CC(F)(F)S(=O)(=O)[O-])cccc12
InChI	InChI=1S/C18H18O7S.C16H14O5S.C15H12F2O5S.C14H4F8O4S.C14H12O4S/c1-3-13-4-9-17(16(12-13)18(19)23-2)25-11-10-24-14-5-7-15(8-6-14)26(20,21)22;1-2-12-4-3-5-14(10-12)21-11-16(17)13-6-8-15(9-7-13)22(18,19)20;1-2-10-5-3-7-12-11(10)6-4-8-13(12)22-14(18)9-15(16,17)23(19,20)21;1-2-3-4(15)6(17)12(7(18)5(3)16)26-13-8(19)10(21)14(27(23,24)25)11(22)9(13)20;1-2-11-4-3-5-13(10-11)18-12-6-8-14(9-7-12)19(15,16)17/h3-9,12H,1,10-11H2,2H3,(H,20,21,22);2-10H,1,11H2,(H,18,19,20);2-8H,1,9H2,(H,19,20,21);2H,1H2,(H,23,24,25);2-10H,1H2,(H,15,16,17)/p-5
InChIKey	BLEBKEAZXAPKJD-UHFFFAOYSA-I
XLogP	15.05
TPSA	401.82 Å²
H-Bond Donors
H-Bond Acceptors	25
Rotatable Bonds	27
Heavy Atoms	117
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.58
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate (CID 157383611) is 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate.

What is the SMILES notation for 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate is C=Cc1c(F)c(F)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(F)c1F.C=Cc1ccc(OCCOc2ccc(S(=O)(=O)[O-])cc2)c(C(=O)OC)c1.C=Cc1cccc(OCC(=O)c2ccc(S(=O)(=O)[O-])cc2)c1.C=Cc1cccc(Oc2ccc(S(=O)(=O)[O-])cc2)c1.C=Cc1cccc2c(OC(=O)CC(F)(F)S(=O)(=O)[O-])cccc12.

What is the InChIKey of 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is BLEBKEAZXAPKJD-UHFFFAOYSA-I. The full InChI is InChI=1S/C18H18O7S.C16H14O5S.C15H12F2O5S.C14H4F8O4S.C14H12O4S/c1-3-13-4-9-17(16(12-13)18(19)23-2)25-11-10-24-14-5-7-15(8-6-14)26(20,21)22;1-2-12-4-3-5-14(10-12)21-11-16(17)13-6-8-15(9-7-13)22(18,19)20;1-2-10-5-3-7-12-11(10)6-4-8-13(12)22-14(18)9-15(16,17)23(19,20)21;1-2-3-4(15)6(17)12(7(18)5(3)16)26-13-8(19)10(21)14(27(23,24)25)11(22)9(13)20;1-2-11-4-3-5-13(10-11)18-12-6-8-14(9-7-12)19(15,16)17/h3-9,12H,1,10-11H2,2H3,(H,20,21,22);2-10H,1,11H2,(H,18,19,20);2-8H,1,9H2,(H,19,20,21);2H,1H2,(H,23,24,25);2-10H,1H2,(H,15,16,17)/p-5.

What are the key properties of 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?

Where does this data come from?

All data for 4-[2-(4-ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 157383611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).