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

C14H18Cl2O4S — CID 103286132

IUPAC2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate
SMILESCCCC(C)COC(=O)c1cc(C)c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H18Cl2O4S/c1-4-5-9(2)8-20-14(17)11-6-10(3)13(15)12(7-11)21(16,18)19/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDLMFLMUSCYRECX-UHFFFAOYSA-N
MW353.27 g/mol
LogP4.17
Rot. Bonds6

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

2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate (PubChem CID 103286132) has the molecular formula C14H18Cl2O4S and a molecular weight of 353.27 g/mol. Its IUPAC name is 2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate.

Molecular Properties

Compound Name2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate
PubChem CID103286132
Molecular FormulaC14H18Cl2O4S
Molecular Weight353.27 g/mol
Exact Mass352.03
IUPAC Name2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate
SMILESCCCC(C)COC(=O)c1cc(C)c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H18Cl2O4S/c1-4-5-9(2)8-20-14(17)11-6-10(3)13(15)12(7-11)21(16,18)19/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDLMFLMUSCYRECX-UHFFFAOYSA-N
XLogP4.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpentyl 5-chlorosulfonylthiophene-3-carboxylate
CID 103286114
2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 103286150
2-methylpentyl 3-amino-4-methylbenzoate
CID 62265210
2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65374490
2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 103286133
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-methylpentyl 4-butylbenzoate
CID 91723771
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
5-carbamoyl-2,3-dimethylbenzenesulfonyl chloride
CID 65368231
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
CID 86921528
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate?
The IUPAC name of 2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate (CID 103286132) is 2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate.
What is the SMILES notation for 2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate?
The canonical SMILES for 2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate is CCCC(C)COC(=O)c1cc(C)c(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate?
The InChIKey is DLMFLMUSCYRECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O4S/c1-4-5-9(2)8-20-14(17)11-6-10(3)13(15)12(7-11)21(16,18)19/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate?
2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate has a molecular weight of 353.27 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate is sourced from PubChem (CID 103286132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).