2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate

C18H27ClO4S2 — CID 2896181

IUPAC2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate
SMILESCCCCS(=O)CC(COC(=O)c1ccc(Cl)cc1)S(=O)CCCC
InChIInChI=1S/C18H27ClO4S2/c1-3-5-11-24(21)14-17(25(22)12-6-4-2)13-23-18(20)15-7-9-16(19)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyNIRPRRAVLOKFOQ-UHFFFAOYSA-N
MW407.00 g/mol
LogP3.96
Rot. Bonds12

About 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate

2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate (PubChem CID 2896181) has the molecular formula C18H27ClO4S2 and a molecular weight of 407.00 g/mol. Its IUPAC name is 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate.

Molecular Properties

Compound Name2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate
PubChem CID2896181
Molecular FormulaC18H27ClO4S2
Molecular Weight407.00 g/mol
Exact Mass406.10
IUPAC Name2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate
SMILESCCCCS(=O)CC(COC(=O)c1ccc(Cl)cc1)S(=O)CCCC
InChIInChI=1S/C18H27ClO4S2/c1-3-5-11-24(21)14-17(25(22)12-6-4-2)13-23-18(20)15-7-9-16(19)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyNIRPRRAVLOKFOQ-UHFFFAOYSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-chlorobenzoate
CID 81785
Allyl 4-chlorobenzoate
CID 222325
Benzoic acid, p-chloro-, 2,3-dimercaptopropyl ester
CID 59722
2,3-Bis(sulfanyl)propyl 2-chlorobenzoate
CID 59723
Ethyl 6-[(4-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567324
Ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567326
Ethyl 6-[(4-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567327
Ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567337
Ethyl 6-[(2,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567338
Ethyl 6-[(2-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44593509
4-Chlorobenzoic acid, 2-ethylhexyl ester
CID 551062
Propyl 4-chlorobenzoate
CID 347840

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate?
The IUPAC name of 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate (CID 2896181) is 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate.
What is the SMILES notation for 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate?
The canonical SMILES for 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate is CCCCS(=O)CC(COC(=O)c1ccc(Cl)cc1)S(=O)CCCC.
What is the InChIKey of 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate?
The InChIKey is NIRPRRAVLOKFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO4S2/c1-3-5-11-24(21)14-17(25(22)12-6-4-2)13-23-18(20)15-7-9-16(19)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3.
What are the key properties of 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate?
2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate has a molecular weight of 407.00 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate is sourced from PubChem (CID 2896181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).