5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol

C19H13Br2NO4S2 — CID 10414985

IUPAC5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(OCSc2ccccc2Br)c(O)cc1Sc1ccccc1Br
InChIInChI=1S/C19H13Br2NO4S2/c20-12-5-1-3-7-17(12)27-11-26-16-9-14(22(24)25)19(10-15(16)23)28-18-8-4-2-6-13(18)21/h1-10,23H,11H2
InChIKeyLNTPVDRUUPWQPC-UHFFFAOYSA-N
MW543.26 g/mol
LogP7.11
Rot. Bonds7

About 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol

5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol (PubChem CID 10414985) has the molecular formula C19H13Br2NO4S2 and a molecular weight of 543.26 g/mol. Its IUPAC name is 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol.

Molecular Properties

Compound Name5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol
PubChem CID10414985
Molecular FormulaC19H13Br2NO4S2
Molecular Weight543.26 g/mol
Exact Mass540.87
IUPAC Name5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(OCSc2ccccc2Br)c(O)cc1Sc1ccccc1Br
InChIInChI=1S/C19H13Br2NO4S2/c20-12-5-1-3-7-17(12)27-11-26-16-9-14(22(24)25)19(10-15(16)23)28-18-8-4-2-6-13(18)21/h1-10,23H,11H2
InChIKeyLNTPVDRUUPWQPC-UHFFFAOYSA-N
XLogP7.11
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.26
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol?
The IUPAC name of 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol (CID 10414985) is 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol.
What is the SMILES notation for 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol?
The canonical SMILES for 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol is O=[N+]([O-])c1cc(OCSc2ccccc2Br)c(O)cc1Sc1ccccc1Br.
What is the InChIKey of 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol?
The InChIKey is LNTPVDRUUPWQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2NO4S2/c20-12-5-1-3-7-17(12)27-11-26-16-9-14(22(24)25)19(10-15(16)23)28-18-8-4-2-6-13(18)21/h1-10,23H,11H2.
What are the key properties of 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol?
5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol has a molecular weight of 543.26 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)sulfanyl-2-[(2-bromophenyl)sulfanylmethoxy]-4-nitrophenol is sourced from PubChem (CID 10414985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).