(4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate

C23H16O3S2 — CID 15481262

IUPAC(4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2c3ccccc3cc3sc4ccccc4c23)cc1
InChIInChI=1S/C23H16O3S2/c1-28(24,25)26-17-12-10-15(11-13-17)22-18-7-3-2-6-16(18)14-21-23(22)19-8-4-5-9-20(19)27-21/h2-14H,1H3
InChIKeyHMAREMXYRYGLPC-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.21
Rot. Bonds3

About (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate

(4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate (PubChem CID 15481262) has the molecular formula C23H16O3S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate
PubChem CID15481262
Molecular FormulaC23H16O3S2
Molecular Weight404.51 g/mol
Exact Mass404.05
IUPAC Name(4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2c3ccccc3cc3sc4ccccc4c23)cc1
InChIInChI=1S/C23H16O3S2/c1-28(24,25)26-17-12-10-15(11-13-17)22-18-7-3-2-6-16(18)14-21-23(22)19-8-4-5-9-20(19)27-21/h2-14H,1H3
InChIKeyHMAREMXYRYGLPC-UHFFFAOYSA-N
XLogP6.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate
CID 15481263
4-naphtho[3,2-b][1]benzothiol-11-ylphenol
CID 10782388
2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid
CID 18687828
3-naphtho[3,2-b][1]benzothiol-11-ylphenol
CID 15481238
2-naphtho[3,2-b][1]benzothiol-11-yl-9H-carbazole
CID 146369031
11-(9-bromodibenzothiophen-2-yl)naphtho[2,3-b][1]benzothiole
CID 146663717
2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane
CID 163997133
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
2-(7-naphtho[3,2-b][1]benzothiol-11-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741070
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130189822
methyl 1-dibenzothiophen-2-ylnaphthalene-2-carboxylate
CID 141476210

Frequently Asked Questions

What is the IUPAC name of (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate?
The IUPAC name of (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate (CID 15481262) is (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate.
What is the SMILES notation for (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate?
The canonical SMILES for (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate is CS(=O)(=O)Oc1ccc(-c2c3ccccc3cc3sc4ccccc4c23)cc1.
What is the InChIKey of (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate?
The InChIKey is HMAREMXYRYGLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O3S2/c1-28(24,25)26-17-12-10-15(11-13-17)22-18-7-3-2-6-16(18)14-21-23(22)19-8-4-5-9-20(19)27-21/h2-14H,1H3.
What are the key properties of (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate?
(4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate has a molecular weight of 404.51 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate is sourced from PubChem (CID 15481262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).