butyl 5-chlorosulfonyl-2-methylbenzoate

C12H15ClO4S — CID 65397685

IUPACbutyl 5-chlorosulfonyl-2-methylbenzoate
SMILESCCCCOC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C12H15ClO4S/c1-3-4-7-17-12(14)11-8-10(18(13,15)16)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyYYTURSBIIILKNK-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.88
Rot. Bonds5

About butyl 5-chlorosulfonyl-2-methylbenzoate

butyl 5-chlorosulfonyl-2-methylbenzoate (PubChem CID 65397685) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is butyl 5-chlorosulfonyl-2-methylbenzoate.

Molecular Properties

Compound Namebutyl 5-chlorosulfonyl-2-methylbenzoate
PubChem CID65397685
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Namebutyl 5-chlorosulfonyl-2-methylbenzoate
SMILESCCCCOC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C12H15ClO4S/c1-3-4-7-17-12(14)11-8-10(18(13,15)16)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyYYTURSBIIILKNK-UHFFFAOYSA-N
XLogP2.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 5-chlorosulfonyl-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 5-chlorosulfonyl-2-methylbenzoate
CID 65398255
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
propyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 65395767
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
3-methoxypropyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65397137
3-cyanopropyl 2-methyl-5-sulfamoylbenzoate
CID 46573580
butyl 4-amino-2-methylbenzoate
CID 45089758
heptyl 3-chlorosulfonylbenzoate
CID 65374308
3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 22078096
barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698769
2-propylsulfonylethyl 5-amino-2-methylbenzoate
CID 106728752
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891

Frequently Asked Questions

What is the IUPAC name of butyl 5-chlorosulfonyl-2-methylbenzoate?
The IUPAC name of butyl 5-chlorosulfonyl-2-methylbenzoate (CID 65397685) is butyl 5-chlorosulfonyl-2-methylbenzoate.
What is the SMILES notation for butyl 5-chlorosulfonyl-2-methylbenzoate?
The canonical SMILES for butyl 5-chlorosulfonyl-2-methylbenzoate is CCCCOC(=O)c1cc(S(=O)(=O)Cl)ccc1C.
What is the InChIKey of butyl 5-chlorosulfonyl-2-methylbenzoate?
The InChIKey is YYTURSBIIILKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-3-4-7-17-12(14)11-8-10(18(13,15)16)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of butyl 5-chlorosulfonyl-2-methylbenzoate?
butyl 5-chlorosulfonyl-2-methylbenzoate has a molecular weight of 290.77 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-chlorosulfonyl-2-methylbenzoate is sourced from PubChem (CID 65397685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).