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

C14H18ClFO4S — CID 103286150

IUPAC2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
SMILESCCCC(C)COC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C14H18ClFO4S/c1-4-5-9(2)8-20-14(17)12-7-11(21(15,18)19)6-10(3)13(12)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyMHQHCCBWKKCNMQ-UHFFFAOYSA-N
MW336.81 g/mol
LogP3.65
Rot. Bonds6

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

2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate (PubChem CID 103286150) has the molecular formula C14H18ClFO4S and a molecular weight of 336.81 g/mol. Its IUPAC name is 2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
PubChem CID103286150
Molecular FormulaC14H18ClFO4S
Molecular Weight336.81 g/mol
Exact Mass336.06
IUPAC Name2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
SMILESCCCC(C)COC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C14H18ClFO4S/c1-4-5-9(2)8-20-14(17)12-7-11(21(15,18)19)6-10(3)13(12)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyMHQHCCBWKKCNMQ-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

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Related Compounds

3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
CID 81435096
3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81479215
2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 103286133
4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 81478510
2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate
CID 103286132
2-methylpentyl 5-chlorosulfonylthiophene-3-carboxylate
CID 103286114
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
4-fluoro-3-methyl-5-[methyl(3-methylbutyl)carbamoyl]benzenesulfonyl chloride
CID 81481655
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
2-methylpentyl 4-amino-2,6-difluorobenzoate
CID 114217298

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate?
The IUPAC name of 2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate (CID 103286150) is 2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate.
What is the SMILES notation for 2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate?
The canonical SMILES for 2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate is CCCC(C)COC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F.
What is the InChIKey of 2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate?
The InChIKey is MHQHCCBWKKCNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO4S/c1-4-5-9(2)8-20-14(17)12-7-11(21(15,18)19)6-10(3)13(12)16/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate?
2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-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 2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103286150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).