ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol

C38H35FN2O12S2 — CID 161104154

IUPACethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol
SMILESO=[N+]([O-])c1ccc(F)cc1CS(=O)(=O)c1cccc2ccccc12.O=[N+]([O-])c1ccc(OCCO)cc1CS(=O)(=O)c1cccc2ccccc12.OCCO
InChIInChI=1S/C19H17NO6S.C17H12FNO4S.C2H6O2/c21-10-11-26-16-8-9-18(20(22)23)15(12-16)13-27(24,25)19-7-3-5-14-4-1-2-6-17(14)19;18-14-8-9-16(19(20)21)13(10-14)11-24(22,23)17-7-3-5-12-4-1-2-6-15(12)17;3-1-2-4/h1-9,12,21H,10-11,13H2;1-10H,11H2;3-4H,1-2H2
InChIKeyUIVBBFWQWQHKTH-UHFFFAOYSA-N
MW794.83 g/mol
LogP5.93
Rot. Bonds12

About ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol

ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol (PubChem CID 161104154) has the molecular formula C38H35FN2O12S2 and a molecular weight of 794.83 g/mol. Its IUPAC name is ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol.

Molecular Properties

Compound Nameethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol
PubChem CID161104154
Molecular FormulaC38H35FN2O12S2
Molecular Weight794.83 g/mol
Exact Mass794.16
IUPAC Nameethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol
SMILESO=[N+]([O-])c1ccc(F)cc1CS(=O)(=O)c1cccc2ccccc12.O=[N+]([O-])c1ccc(OCCO)cc1CS(=O)(=O)c1cccc2ccccc12.OCCO
InChIInChI=1S/C19H17NO6S.C17H12FNO4S.C2H6O2/c21-10-11-26-16-8-9-18(20(22)23)15(12-16)13-27(24,25)19-7-3-5-14-4-1-2-6-17(14)19;18-14-8-9-16(19(20)21)13(10-14)11-24(22,23)17-7-3-5-12-4-1-2-6-15(12)17;3-1-2-4/h1-9,12,21H,10-11,13H2;1-10H,11H2;3-4H,1-2H2
InChIKeyUIVBBFWQWQHKTH-UHFFFAOYSA-N
XLogP5.93
TPSA224.48 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.83
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
4-[(5-fluoro-2-nitrophenyl)methoxy]phenol
CID 43443691
1-(5-fluoro-2-nitrophenyl)naphthalene
CID 121246133
naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
CID 100820707
N-(2-naphthalen-2-yloxyethyl)-2-nitrobenzenesulfonamide
CID 26543227
[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
CID 135019688
2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443687
2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 27905821
2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene
CID 22360131
4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide
CID 70121004
2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891831
4-fluoro-2-[(2-iodophenoxy)methyl]-1-nitrobenzene
CID 47230967

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol?
The IUPAC name of ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol (CID 161104154) is ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol.
What is the SMILES notation for ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol?
The canonical SMILES for ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol is O=[N+]([O-])c1ccc(F)cc1CS(=O)(=O)c1cccc2ccccc12.O=[N+]([O-])c1ccc(OCCO)cc1CS(=O)(=O)c1cccc2ccccc12.OCCO.
What is the InChIKey of ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol?
The InChIKey is UIVBBFWQWQHKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S.C17H12FNO4S.C2H6O2/c21-10-11-26-16-8-9-18(20(22)23)15(12-16)13-27(24,25)19-7-3-5-14-4-1-2-6-17(14)19;18-14-8-9-16(19(20)21)13(10-14)11-24(22,23)17-7-3-5-12-4-1-2-6-15(12)17;3-1-2-4/h1-9,12,21H,10-11,13H2;1-10H,11H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol?
ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol has a molecular weight of 794.83 g/mol, XLogP of 5.93, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol is sourced from PubChem (CID 161104154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).