heptyl 3-chlorosulfonylbenzoate

C14H19ClO4S — CID 65374308

IUPACheptyl 3-chlorosulfonylbenzoate
SMILESCCCCCCCOC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H19ClO4S/c1-2-3-4-5-6-10-19-14(16)12-8-7-9-13(11-12)20(15,17)18/h7-9,11H,2-6,10H2,1H3
InChIKeyXTVSZYHTTJNCOD-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.74
Rot. Bonds8

About heptyl 3-chlorosulfonylbenzoate

heptyl 3-chlorosulfonylbenzoate (PubChem CID 65374308) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is heptyl 3-chlorosulfonylbenzoate.

Molecular Properties

Compound Nameheptyl 3-chlorosulfonylbenzoate
PubChem CID65374308
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Nameheptyl 3-chlorosulfonylbenzoate
SMILESCCCCCCCOC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H19ClO4S/c1-2-3-4-5-6-10-19-14(16)12-8-7-9-13(11-12)20(15,17)18/h7-9,11H,2-6,10H2,1H3
InChIKeyXTVSZYHTTJNCOD-UHFFFAOYSA-N
XLogP3.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-sulfamoylbenzoate
CID 57216303
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
octyl 3-chlorobenzoate
CID 527808
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
tetradecyl 3-aminobenzoate
CID 139931873
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
heptadecyl 3-methylbenzoate
CID 530478
octadecyl 3-(trifluoromethyl)benzoate
CID 605694

Frequently Asked Questions

What is the IUPAC name of heptyl 3-chlorosulfonylbenzoate?
The IUPAC name of heptyl 3-chlorosulfonylbenzoate (CID 65374308) is heptyl 3-chlorosulfonylbenzoate.
What is the SMILES notation for heptyl 3-chlorosulfonylbenzoate?
The canonical SMILES for heptyl 3-chlorosulfonylbenzoate is CCCCCCCOC(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of heptyl 3-chlorosulfonylbenzoate?
The InChIKey is XTVSZYHTTJNCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-2-3-4-5-6-10-19-14(16)12-8-7-9-13(11-12)20(15,17)18/h7-9,11H,2-6,10H2,1H3.
What are the key properties of heptyl 3-chlorosulfonylbenzoate?
heptyl 3-chlorosulfonylbenzoate has a molecular weight of 318.82 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-chlorosulfonylbenzoate is sourced from PubChem (CID 65374308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).