2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate

C22H24ClO2S- — CID 22361819

IUPAC2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate
SMILESCc1cc2c(cc1Sc1ccc(C(=O)[O-])c(Cl)c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H25ClO2S/c1-13-10-16-17(22(4,5)9-8-21(16,2)3)12-19(13)26-14-6-7-15(20(24)25)18(23)11-14/h6-7,10-12H,8-9H2,1-5H3,(H,24,25)/p-1
InChIKeyGWQWRFKNGUGADV-UHFFFAOYSA-M
MW387.95 g/mol
LogP5.51
Rot. Bonds3

About 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate

2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate (PubChem CID 22361819) has the molecular formula C22H24ClO2S- and a molecular weight of 387.95 g/mol. Its IUPAC name is 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate.

Molecular Properties

Compound Name2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate
PubChem CID22361819
Molecular FormulaC22H24ClO2S-
Molecular Weight387.95 g/mol
Exact Mass387.12
IUPAC Name2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate
SMILESCc1cc2c(cc1Sc1ccc(C(=O)[O-])c(Cl)c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H25ClO2S/c1-13-10-16-17(22(4,5)9-8-21(16,2)3)12-19(13)26-14-6-7-15(20(24)25)18(23)11-14/h6-7,10-12H,8-9H2,1-5H3,(H,24,25)/p-1
InChIKeyGWQWRFKNGUGADV-UHFFFAOYSA-M
XLogP5.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate?
The IUPAC name of 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate (CID 22361819) is 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate.
What is the SMILES notation for 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate?
The canonical SMILES for 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate is Cc1cc2c(cc1Sc1ccc(C(=O)[O-])c(Cl)c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate?
The InChIKey is GWQWRFKNGUGADV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25ClO2S/c1-13-10-16-17(22(4,5)9-8-21(16,2)3)12-19(13)26-14-6-7-15(20(24)25)18(23)11-14/h6-7,10-12H,8-9H2,1-5H3,(H,24,25)/p-1.
What are the key properties of 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate?
2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate has a molecular weight of 387.95 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoate is sourced from PubChem (CID 22361819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).