2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid

C123H91F8NO19S5 — CID 155768243

IUPAC2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid
SMILESCOc1cc(Oc2ccc(-c3ccc(COc4ccc(-c5ccc(Oc6ccc(C(=O)c7cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(OCc%11ccc(-c%12ccc(Oc%13ccc(SC(F)(F)C(F)(F)S(=O)O)c(OC)c%13)cc%12)cc%11)cc%10)cc9)cc8)cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(Oc%11ccc(S(=O)(=O)c%12ccc(C)c(CN(C)C)c%12)cc%11)cc%10)cc9)cc8)c7)cc6)cc5)cc4)cc3)cc2)ccc1SC(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C123H91F8NO19S5/c1-77-6-63-112(71-96(77)74-132(2)3)156(140,141)111-64-59-108(60-65-111)149-102-47-25-89(26-48-102)88-23-45-101(46-24-88)148-105-57-35-92(36-58-105)119(135)95-69-93(117(133)90-31-53-103(54-32-90)146-99-41-19-86(20-42-99)82-15-37-97(38-16-82)144-75-78-7-11-80(12-8-78)84-27-49-106(50-28-84)150-109-61-66-115(113(72-109)142-4)152-120(124,125)122(128,129)154(136)137)68-94(70-95)118(134)91-33-55-104(56-34-91)147-100-43-21-87(22-44-100)83-17-39-98(40-18-83)145-76-79-9-13-81(14-10-79)85-29-51-107(52-30-85)151-110-62-67-116(114(73-110)143-5)153-121(126,127)123(130,131)155(138)139/h6-73H,74-76H2,1-5H3,(H,136,137)(H,138,139)
InChIKeyXDWQKYQXJUOTLL-UHFFFAOYSA-N
MW2199.39 g/mol
LogP31.85
Rot. Bonds43

About 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid

2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid (PubChem CID 155768243) has the molecular formula C123H91F8NO19S5 and a molecular weight of 2199.39 g/mol. Its IUPAC name is 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid
PubChem CID155768243
Molecular FormulaC123H91F8NO19S5
Molecular Weight2199.39 g/mol
Exact Mass2197.47
IUPAC Name2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid
SMILESCOc1cc(Oc2ccc(-c3ccc(COc4ccc(-c5ccc(Oc6ccc(C(=O)c7cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(OCc%11ccc(-c%12ccc(Oc%13ccc(SC(F)(F)C(F)(F)S(=O)O)c(OC)c%13)cc%12)cc%11)cc%10)cc9)cc8)cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(Oc%11ccc(S(=O)(=O)c%12ccc(C)c(CN(C)C)c%12)cc%11)cc%10)cc9)cc8)c7)cc6)cc5)cc4)cc3)cc2)ccc1SC(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C123H91F8NO19S5/c1-77-6-63-112(71-96(77)74-132(2)3)156(140,141)111-64-59-108(60-65-111)149-102-47-25-89(26-48-102)88-23-45-101(46-24-88)148-105-57-35-92(36-58-105)119(135)95-69-93(117(133)90-31-53-103(54-32-90)146-99-41-19-86(20-42-99)82-15-37-97(38-16-82)144-75-78-7-11-80(12-8-78)84-27-49-106(50-28-84)150-109-61-66-115(113(72-109)142-4)152-120(124,125)122(128,129)154(136)137)68-94(70-95)118(134)91-33-55-104(56-34-91)147-100-43-21-87(22-44-100)83-17-39-98(40-18-83)145-76-79-9-13-81(14-10-79)85-29-51-107(52-30-85)151-110-62-67-116(114(73-110)143-5)153-121(126,127)123(130,131)155(138)139/h6-73H,74-76H2,1-5H3,(H,136,137)(H,138,139)
InChIKeyXDWQKYQXJUOTLL-UHFFFAOYSA-N
XLogP31.85
TPSA255.49 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds43
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002199.39
LogP ≤ 531.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid?
The IUPAC name of 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid (CID 155768243) is 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid.
What is the SMILES notation for 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid?
The canonical SMILES for 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid is COc1cc(Oc2ccc(-c3ccc(COc4ccc(-c5ccc(Oc6ccc(C(=O)c7cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(OCc%11ccc(-c%12ccc(Oc%13ccc(SC(F)(F)C(F)(F)S(=O)O)c(OC)c%13)cc%12)cc%11)cc%10)cc9)cc8)cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(Oc%11ccc(S(=O)(=O)c%12ccc(C)c(CN(C)C)c%12)cc%11)cc%10)cc9)cc8)c7)cc6)cc5)cc4)cc3)cc2)ccc1SC(F)(F)C(F)(F)S(=O)O.
What is the InChIKey of 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid?
The InChIKey is XDWQKYQXJUOTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H91F8NO19S5/c1-77-6-63-112(71-96(77)74-132(2)3)156(140,141)111-64-59-108(60-65-111)149-102-47-25-89(26-48-102)88-23-45-101(46-24-88)148-105-57-35-92(36-58-105)119(135)95-69-93(117(133)90-31-53-103(54-32-90)146-99-41-19-86(20-42-99)82-15-37-97(38-16-82)144-75-78-7-11-80(12-8-78)84-27-49-106(50-28-84)150-109-61-66-115(113(72-109)142-4)152-120(124,125)122(128,129)154(136)137)68-94(70-95)118(134)91-33-55-104(56-34-91)147-100-43-21-87(22-44-100)83-17-39-98(40-18-83)145-76-79-9-13-81(14-10-79)85-29-51-107(52-30-85)151-110-62-67-116(114(73-110)143-5)153-121(126,127)123(130,131)155(138)139/h6-73H,74-76H2,1-5H3,(H,136,137)(H,138,139).
What are the key properties of 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid?
2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid has a molecular weight of 2199.39 g/mol, XLogP of 31.85, 43 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[4-[4-[4-[3-[4-[4-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]benzoyl]-5-[4-[4-[4-[[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenyl]methoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]methyl]phenyl]phenoxy]-2-methoxyphenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfinic acid is sourced from PubChem (CID 155768243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).