4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate — IUPAC name, SMILES, InChIKey & properties

Name: 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate

4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate (PubChem CID 159565592) has the molecular formula C88H77F2O26S5-5 and a molecular weight of 1748.89 g/mol. Its IUPAC name is 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate.

Molecular Properties

Compound Name	4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate
PubChem CID	159565592
Molecular Formula	C88H77F2O26S5-5
Molecular Weight	1748.89 g/mol
Exact Mass	1747.33
IUPAC Name	4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate
SMILES	C=Cc1ccc(OC(=O)Cc2ccccc2S(=O)(=O)[O-])cc1.C=Cc1ccc(OC(=O)OC(F)(F)S(=O)(=O)[O-])cc1.C=Cc1ccc(OCC(=O)c2ccccc2S(=O)(=O)[O-])cc1.C=Cc1ccc(OCC23CC4CC(C2)CC(C(=O)OCc2ccc(S(=O)(=O)[O-])cc2)(C4)C3)cc1.C=Cc1ccc2cc(OCc3ccc(S(=O)(=O)[O-])cc3)ccc2c1
InChI	InChI=1S/C27H30O6S.C19H16O4S.2C16H14O5S.C10H8F2O6S/c1-2-19-3-7-23(8-4-19)33-18-26-12-21-11-22(13-26)15-27(14-21,17-26)25(28)32-16-20-5-9-24(10-6-20)34(29,30)31;1-2-14-3-6-17-12-18(8-7-16(17)11-14)23-13-15-4-9-19(10-5-15)24(20,21)22;1-2-12-7-9-13(10-8-12)21-11-15(17)14-5-3-4-6-16(14)22(18,19)20;1-2-12-7-9-14(10-8-12)21-16(17)11-13-5-3-4-6-15(13)22(18,19)20;1-2-7-3-5-8(6-4-7)17-9(13)18-10(11,12)19(14,15)16/h2-10,21-22H,1,11-18H2,(H,29,30,31);2-12H,1,13H2,(H,20,21,22);2*2-10H,1,11H2,(H,18,19,20);2-6H,1H2,(H,14,15,16)/p-5
InChIKey	MHDRSMDQFXFPTK-UHFFFAOYSA-I
XLogP	15.73
TPSA	418.89 Å²
H-Bond Donors
H-Bond Acceptors	26
Rotatable Bonds	28
Heavy Atoms	121
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.89
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate?

The IUPAC name of 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate (CID 159565592) is 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate.

What is the SMILES notation for 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate?

The canonical SMILES for 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate is C=Cc1ccc(OC(=O)Cc2ccccc2S(=O)(=O)[O-])cc1.C=Cc1ccc(OC(=O)OC(F)(F)S(=O)(=O)[O-])cc1.C=Cc1ccc(OCC(=O)c2ccccc2S(=O)(=O)[O-])cc1.C=Cc1ccc(OCC23CC4CC(C2)CC(C(=O)OCc2ccc(S(=O)(=O)[O-])cc2)(C4)C3)cc1.C=Cc1ccc2cc(OCc3ccc(S(=O)(=O)[O-])cc3)ccc2c1.

What is the InChIKey of 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate?

The InChIKey is MHDRSMDQFXFPTK-UHFFFAOYSA-I. The full InChI is InChI=1S/C27H30O6S.C19H16O4S.2C16H14O5S.C10H8F2O6S/c1-2-19-3-7-23(8-4-19)33-18-26-12-21-11-22(13-26)15-27(14-21,17-26)25(28)32-16-20-5-9-24(10-6-20)34(29,30)31;1-2-14-3-6-17-12-18(8-7-16(17)11-14)23-13-15-4-9-19(10-5-15)24(20,21)22;1-2-12-7-9-13(10-8-12)21-11-15(17)14-5-3-4-6-16(14)22(18,19)20;1-2-12-7-9-14(10-8-12)21-16(17)11-13-5-3-4-6-15(13)22(18,19)20;1-2-7-3-5-8(6-4-7)17-9(13)18-10(11,12)19(14,15)16/h2-10,21-22H,1,11-18H2,(H,29,30,31);2-12H,1,13H2,(H,20,21,22);2*2-10H,1,11H2,(H,18,19,20);2-6H,1H2,(H,14,15,16)/p-5.

What are the key properties of 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate?

Where does this data come from?

All data for 4-[(6-ethenylnaphthalen-2-yl)oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)acetyl]benzenesulfonate;(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate;4-[[3-[(4-ethenylphenoxy)methyl]adamantane-1-carbonyl]oxymethyl]benzenesulfonate;2-[2-(4-ethenylphenoxy)-2-oxoethyl]benzenesulfonate is sourced from PubChem (CID 159565592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).