3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane

C24H22Br2O4S — CID 155819548

IUPAC3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane
SMILESCOCOc1c(Br)cc2ccccc2c1-c1c(OCOC)c(Br)cc2ccccc12.S
InChIInChI=1S/C24H20Br2O4.H2S/c1-27-13-29-23-19(25)11-15-7-3-5-9-17(15)21(23)22-18-10-6-4-8-16(18)12-20(26)24(22)30-14-28-2;/h3-12H,13-14H2,1-2H3;1H2
InChIKeyCMAUQOQGYXYNIV-UHFFFAOYSA-N
MW566.31 g/mol
LogP7.26
Rot. Bonds7

About 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane

3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane (PubChem CID 155819548) has the molecular formula C24H22Br2O4S and a molecular weight of 566.31 g/mol. Its IUPAC name is 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane.

Molecular Properties

Compound Name3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane
PubChem CID155819548
Molecular FormulaC24H22Br2O4S
Molecular Weight566.31 g/mol
Exact Mass563.96
IUPAC Name3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane
SMILESCOCOc1c(Br)cc2ccccc2c1-c1c(OCOC)c(Br)cc2ccccc12.S
InChIInChI=1S/C24H20Br2O4.H2S/c1-27-13-29-23-19(25)11-15-7-3-5-9-17(15)21(23)22-18-10-6-4-8-16(18)12-20(26)24(22)30-14-28-2;/h3-12H,13-14H2,1-2H3;1H2
InChIKeyCMAUQOQGYXYNIV-UHFFFAOYSA-N
XLogP7.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.31
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane?
The IUPAC name of 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane (CID 155819548) is 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane.
What is the SMILES notation for 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane?
The canonical SMILES for 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane is COCOc1c(Br)cc2ccccc2c1-c1c(OCOC)c(Br)cc2ccccc12.S.
What is the InChIKey of 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane?
The InChIKey is CMAUQOQGYXYNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2O4.H2S/c1-27-13-29-23-19(25)11-15-7-3-5-9-17(15)21(23)22-18-10-6-4-8-16(18)12-20(26)24(22)30-14-28-2;/h3-12H,13-14H2,1-2H3;1H2.
What are the key properties of 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane?
3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane has a molecular weight of 566.31 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-bromo-2-(methoxymethoxy)naphthalen-1-yl]-2-(methoxymethoxy)naphthalene;sulfane is sourced from PubChem (CID 155819548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).