anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C113H77F14O39S7-7 — CID 157117128

IUPACanthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCCOc1ccc2c(O)cccc2c1)C(F)(F)SOO[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].O=C(OCc1c2ccccc2cc2ccccc12)C(F)(F)SOO[O-].O=C(OCc1cc2ccccc2c2ccccc12)C(F)(F)SOO[O-].O=C(OCc1ccc2ccc3ccccc3c2c1)C(F)(F)SOO[O-].O=C(OCc1cccc2cc3ccccc3cc12)C(F)(F)SOO[O-].O=C(OCc1cccc2ccc3ccccc3c12)C(F)(F)SOO[O-]
InChIInChI=1S/5C17H12F2O5S.2C14H12F2O7S/c18-17(19,25-24-23-21)16(20)22-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;18-17(19,25-24-23-21)16(20)22-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15;18-17(19,25-24-23-21)16(20)22-10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)15(12)13;18-17(19,25-24-23-21)16(20)22-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14;18-17(19,25-24-23-21)16(20)22-10-11-5-6-13-8-7-12-3-1-2-4-14(12)15(13)9-11;15-14(16,24-23-22-19)13(18)21-8-7-20-12-6-2-3-9-10(12)4-1-5-11(9)17;15-14(16,24-23-22-19)13(18)21-7-6-20-10-4-5-11-9(8-10)2-1-3-12(11)17/h5*1-9,21H,10H2;1-6,17,19H,7-8H2;1-5,8,17,19H,6-7H2/p-7
InChIKeyAHNPSXAXVVTCAN-UHFFFAOYSA-G
MW2549.26 g/mol
LogP21.37
Rot. Bonds46

About anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 157117128) has the molecular formula C113H77F14O39S7-7 and a molecular weight of 2549.26 g/mol. Its IUPAC name is anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Nameanthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID157117128
Molecular FormulaC113H77F14O39S7-7
Molecular Weight2549.26 g/mol
Exact Mass2547.19
IUPAC Nameanthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCCOc1ccc2c(O)cccc2c1)C(F)(F)SOO[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].O=C(OCc1c2ccccc2cc2ccccc12)C(F)(F)SOO[O-].O=C(OCc1cc2ccccc2c2ccccc12)C(F)(F)SOO[O-].O=C(OCc1ccc2ccc3ccccc3c2c1)C(F)(F)SOO[O-].O=C(OCc1cccc2cc3ccccc3cc12)C(F)(F)SOO[O-].O=C(OCc1cccc2ccc3ccccc3c12)C(F)(F)SOO[O-]
InChIInChI=1S/5C17H12F2O5S.2C14H12F2O7S/c18-17(19,25-24-23-21)16(20)22-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;18-17(19,25-24-23-21)16(20)22-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15;18-17(19,25-24-23-21)16(20)22-10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)15(12)13;18-17(19,25-24-23-21)16(20)22-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14;18-17(19,25-24-23-21)16(20)22-10-11-5-6-13-8-7-12-3-1-2-4-14(12)15(13)9-11;15-14(16,24-23-22-19)13(18)21-8-7-20-12-6-2-3-9-10(12)4-1-5-11(9)17;15-14(16,24-23-22-19)13(18)21-7-6-20-10-4-5-11-9(8-10)2-1-3-12(11)17/h5*1-9,21H,10H2;1-6,17,19H,7-8H2;1-5,8,17,19H,6-7H2/p-7
InChIKeyAHNPSXAXVVTCAN-UHFFFAOYSA-G
XLogP21.37
TPSA533.66 Ų
H-Bond Donors2
H-Bond Acceptors46
Rotatable Bonds46
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002549.26
LogP ≤ 521.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 157117128) is anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(OCCOc1ccc2c(O)cccc2c1)C(F)(F)SOO[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].O=C(OCc1c2ccccc2cc2ccccc12)C(F)(F)SOO[O-].O=C(OCc1cc2ccccc2c2ccccc12)C(F)(F)SOO[O-].O=C(OCc1ccc2ccc3ccccc3c2c1)C(F)(F)SOO[O-].O=C(OCc1cccc2cc3ccccc3cc12)C(F)(F)SOO[O-].O=C(OCc1cccc2ccc3ccccc3c12)C(F)(F)SOO[O-].
What is the InChIKey of anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is AHNPSXAXVVTCAN-UHFFFAOYSA-G. The full InChI is InChI=1S/5C17H12F2O5S.2C14H12F2O7S/c18-17(19,25-24-23-21)16(20)22-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;18-17(19,25-24-23-21)16(20)22-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15;18-17(19,25-24-23-21)16(20)22-10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)15(12)13;18-17(19,25-24-23-21)16(20)22-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14;18-17(19,25-24-23-21)16(20)22-10-11-5-6-13-8-7-12-3-1-2-4-14(12)15(13)9-11;15-14(16,24-23-22-19)13(18)21-8-7-20-12-6-2-3-9-10(12)4-1-5-11(9)17;15-14(16,24-23-22-19)13(18)21-7-6-20-10-4-5-11-9(8-10)2-1-3-12(11)17/h5*1-9,21H,10H2;1-6,17,19H,7-8H2;1-5,8,17,19H,6-7H2/p-7.
What are the key properties of anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 2549.26 g/mol, XLogP of 21.37, 46 rotatable bonds, 2 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-1-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;anthracen-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(5-hydroxynaphthalen-2-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-3-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-4-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;phenanthren-9-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 157117128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).