4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid

C33H18F8O14S4 — CID 134404688

IUPAC4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid
SMILESCC1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1Oc1c(F)c(F)c(-c2c(F)c(F)c(Oc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(F)c2F)c(F)c1F
InChIInChI=1S/C33H18F8O14S4/c1-11-20(59(51,52)53)9-13-7-15(57(45,46)47)3-5-18(13)31(11)55-33-29(40)25(36)22(26(37)30(33)41)21-23(34)27(38)32(28(39)24(21)35)54-19-10-16(58(48,49)50)8-12-6-14(56(42,43)44)2-4-17(12)19/h2-11,31H,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeyRCHSHULNIUGNJB-UHFFFAOYSA-N
MW918.74 g/mol
LogP7.15
Rot. Bonds9

About 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid

4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid (PubChem CID 134404688) has the molecular formula C33H18F8O14S4 and a molecular weight of 918.74 g/mol. Its IUPAC name is 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid
PubChem CID134404688
Molecular FormulaC33H18F8O14S4
Molecular Weight918.74 g/mol
Exact Mass917.95
IUPAC Name4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid
SMILESCC1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1Oc1c(F)c(F)c(-c2c(F)c(F)c(Oc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(F)c2F)c(F)c1F
InChIInChI=1S/C33H18F8O14S4/c1-11-20(59(51,52)53)9-13-7-15(57(45,46)47)3-5-18(13)31(11)55-33-29(40)25(36)22(26(37)30(33)41)21-23(34)27(38)32(28(39)24(21)35)54-19-10-16(58(48,49)50)8-12-6-14(56(42,43)44)2-4-17(12)19/h2-11,31H,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeyRCHSHULNIUGNJB-UHFFFAOYSA-N
XLogP7.15
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.74
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid (CID 134404688) is 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid is CC1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1Oc1c(F)c(F)c(-c2c(F)c(F)c(Oc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid?
The InChIKey is RCHSHULNIUGNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18F8O14S4/c1-11-20(59(51,52)53)9-13-7-15(57(45,46)47)3-5-18(13)31(11)55-33-29(40)25(36)22(26(37)30(33)41)21-23(34)27(38)32(28(39)24(21)35)54-19-10-16(58(48,49)50)8-12-6-14(56(42,43)44)2-4-17(12)19/h2-11,31H,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53).
What are the key properties of 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid?
4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid has a molecular weight of 918.74 g/mol, XLogP of 7.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 134404688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).