[6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate

C27H17Br2ClO4S — CID 138979184

IUPAC[6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(Br)ccc3c2-c2c(O)c(Cl)cc3cc(Br)ccc23)cc1
InChIInChI=1S/C27H17Br2ClO4S/c1-15-2-7-20(8-3-15)35(32,33)34-24-11-4-16-12-18(28)5-9-21(16)25(24)26-22-10-6-19(29)13-17(22)14-23(30)27(26)31/h2-14,31H,1H3
InChIKeyOWHOHDOASPCJAQ-UHFFFAOYSA-N
MW632.76 g/mol
LogP8.62
Rot. Bonds4

About [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate

[6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 138979184) has the molecular formula C27H17Br2ClO4S and a molecular weight of 632.76 g/mol. Its IUPAC name is [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
PubChem CID138979184
Molecular FormulaC27H17Br2ClO4S
Molecular Weight632.76 g/mol
Exact Mass629.89
IUPAC Name[6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(Br)ccc3c2-c2c(O)c(Cl)cc3cc(Br)ccc23)cc1
InChIInChI=1S/C27H17Br2ClO4S/c1-15-2-7-20(8-3-15)35(32,33)34-24-11-4-16-12-18(28)5-9-21(16)25(24)26-22-10-6-19(29)13-17(22)14-23(30)27(26)31/h2-14,31H,1H3
InChIKeyOWHOHDOASPCJAQ-UHFFFAOYSA-N
XLogP8.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol
CID 160504369
1-(3-Bromo-2-hydroxynaphthalen-1-yl)-3-chloronaphthalen-2-ol
CID 132491841
6-Bromo-1-chloronaphthalen-2-yl 4-methylbenzene-1-sulfonate
CID 165764698

Frequently Asked Questions

What is the IUPAC name of [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate (CID 138979184) is [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3cc(Br)ccc3c2-c2c(O)c(Cl)cc3cc(Br)ccc23)cc1.
What is the InChIKey of [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
The InChIKey is OWHOHDOASPCJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Br2ClO4S/c1-15-2-7-20(8-3-15)35(32,33)34-24-11-4-16-12-18(28)5-9-21(16)25(24)26-22-10-6-19(29)13-17(22)14-23(30)27(26)31/h2-14,31H,1H3.
What are the key properties of [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
[6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 632.76 g/mol, XLogP of 8.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138979184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).