4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate

C14H18ClFO4S — CID 65373345

IUPAC4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
SMILESCc1c(C(=O)OCCCC(C)C)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H18ClFO4S/c1-9(2)5-4-6-20-14(17)12-7-11(16)8-13(10(12)3)21(15,18)19/h7-9H,4-6H2,1-3H3
InChIKeyOLWWYXODDBKLQP-UHFFFAOYSA-N
MW336.81 g/mol
LogP3.65
Rot. Bonds6

About 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate

4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate (PubChem CID 65373345) has the molecular formula C14H18ClFO4S and a molecular weight of 336.81 g/mol. Its IUPAC name is 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
PubChem CID65373345
Molecular FormulaC14H18ClFO4S
Molecular Weight336.81 g/mol
Exact Mass336.06
IUPAC Name4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
SMILESCc1c(C(=O)OCCCC(C)C)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H18ClFO4S/c1-9(2)5-4-6-20-14(17)12-7-11(16)8-13(10(12)3)21(15,18)19/h7-9H,4-6H2,1-3H3
InChIKeyOLWWYXODDBKLQP-UHFFFAOYSA-N
XLogP3.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 53.65
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

2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65374927
4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65376051
4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 112676798
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890756
4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65375844
4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate
CID 65373927
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
CID 81454421

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The IUPAC name of 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate (CID 65373345) is 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate.
What is the SMILES notation for 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The canonical SMILES for 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate is Cc1c(C(=O)OCCCC(C)C)cc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The InChIKey is OLWWYXODDBKLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO4S/c1-9(2)5-4-6-20-14(17)12-7-11(16)8-13(10(12)3)21(15,18)19/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate has a molecular weight of 336.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate is sourced from PubChem (CID 65373345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).