[4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate

C23H15ClO3S2 — CID 15481263

IUPAC[4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2c3ccccc3c(Cl)c3sc4ccccc4c23)cc1
InChIInChI=1S/C23H15ClO3S2/c1-29(25,26)27-15-12-10-14(11-13-15)20-16-6-2-3-7-17(16)22(24)23-21(20)18-8-4-5-9-19(18)28-23/h2-13H,1H3
InChIKeyCSWBIYCAGGIPJM-UHFFFAOYSA-N
MW438.96 g/mol
LogP6.87
Rot. Bonds3

About [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate

[4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate (PubChem CID 15481263) has the molecular formula C23H15ClO3S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate
PubChem CID15481263
Molecular FormulaC23H15ClO3S2
Molecular Weight438.96 g/mol
Exact Mass438.02
IUPAC Name[4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2c3ccccc3c(Cl)c3sc4ccccc4c23)cc1
InChIInChI=1S/C23H15ClO3S2/c1-29(25,26)27-15-12-10-14(11-13-15)20-16-6-2-3-7-17(16)22(24)23-21(20)18-8-4-5-9-19(18)28-23/h2-13H,1H3
InChIKeyCSWBIYCAGGIPJM-UHFFFAOYSA-N
XLogP6.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 56.87
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-naphtho[3,2-b][1]benzothiol-11-ylphenyl) methanesulfonate
CID 15481262
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
1,3,4-trichloro-2-methylthioxanthen-9-one
CID 151134507
3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene
CID 51111305
10-chloro-18-(12-chloro-2-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-17-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene
CID 166918037
5-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-1,3-thiazole
CID 141017165
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
CID 18687798
7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 163919347
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117
11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile
CID 18687858
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine
CID 162712592

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate?
The IUPAC name of [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate (CID 15481263) is [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate?
The canonical SMILES for [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(-c2c3ccccc3c(Cl)c3sc4ccccc4c23)cc1.
What is the InChIKey of [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate?
The InChIKey is CSWBIYCAGGIPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClO3S2/c1-29(25,26)27-15-12-10-14(11-13-15)20-16-6-2-3-7-17(16)22(24)23-21(20)18-8-4-5-9-19(18)28-23/h2-13H,1H3.
What are the key properties of [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate?
[4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate has a molecular weight of 438.96 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloronaphtho[3,2-b][1]benzothiol-11-yl)phenyl] methanesulfonate is sourced from PubChem (CID 15481263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).