5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid

C35H22F8O8S2 — CID 126735509

IUPAC5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid
SMILESCC1=CC(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cc(C)cc5cc(S(=O)(=O)O)ccc45)c(F)c3F)c(F)c2F)=C2C=CC(S(=O)(=O)O)=CC2C1C
InChIInChI=1S/C35H22F8O8S2/c1-13-8-16-11-17(52(44,45)46)4-6-19(16)22(9-13)50-34-30(40)26(36)24(27(37)31(34)41)25-28(38)32(42)35(33(43)29(25)39)51-23-10-14(2)15(3)21-12-18(53(47,48)49)5-7-20(21)23/h4-12,15,21H,1-3H3,(H,44,45,46)(H,47,48,49)
InChIKeyGWICPXBNTGFUGU-UHFFFAOYSA-N
MW786.67 g/mol
LogP9.15
Rot. Bonds7

About 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid

5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid (PubChem CID 126735509) has the molecular formula C35H22F8O8S2 and a molecular weight of 786.67 g/mol. Its IUPAC name is 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid
PubChem CID126735509
Molecular FormulaC35H22F8O8S2
Molecular Weight786.67 g/mol
Exact Mass786.06
IUPAC Name5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid
SMILESCC1=CC(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cc(C)cc5cc(S(=O)(=O)O)ccc45)c(F)c3F)c(F)c2F)=C2C=CC(S(=O)(=O)O)=CC2C1C
InChIInChI=1S/C35H22F8O8S2/c1-13-8-16-11-17(52(44,45)46)4-6-19(16)22(9-13)50-34-30(40)26(36)24(27(37)31(34)41)25-28(38)32(42)35(33(43)29(25)39)51-23-10-14(2)15(3)21-12-18(53(47,48)49)5-7-20(21)23/h4-12,15,21H,1-3H3,(H,44,45,46)(H,47,48,49)
InChIKeyGWICPXBNTGFUGU-UHFFFAOYSA-N
XLogP9.15
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.67
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid?
The IUPAC name of 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid (CID 126735509) is 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid?
The canonical SMILES for 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid is CC1=CC(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cc(C)cc5cc(S(=O)(=O)O)ccc45)c(F)c3F)c(F)c2F)=C2C=CC(S(=O)(=O)O)=CC2C1C.
What is the InChIKey of 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid?
The InChIKey is GWICPXBNTGFUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22F8O8S2/c1-13-8-16-11-17(52(44,45)46)4-6-19(16)22(9-13)50-34-30(40)26(36)24(27(37)31(34)41)25-28(38)32(42)35(33(43)29(25)39)51-23-10-14(2)15(3)21-12-18(53(47,48)49)5-7-20(21)23/h4-12,15,21H,1-3H3,(H,44,45,46)(H,47,48,49).
What are the key properties of 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid?
5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid has a molecular weight of 786.67 g/mol, XLogP of 9.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(3,4-dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 126735509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).