(4-chloro-3-methylphenyl)methyl methanesulfonate

C9H11ClO3S — CID 130140926

IUPAC(4-chloro-3-methylphenyl)methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C9H11ClO3S/c1-7-5-8(3-4-9(7)10)6-13-14(2,11)12/h3-5H,6H2,1-2H3
InChIKeyNCCGARULXMFUHZ-UHFFFAOYSA-N
MW234.70 g/mol
LogP2.12
Rot. Bonds3

About (4-chloro-3-methylphenyl)methyl methanesulfonate

(4-chloro-3-methylphenyl)methyl methanesulfonate (PubChem CID 130140926) has the molecular formula C9H11ClO3S and a molecular weight of 234.70 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)methyl methanesulfonate
PubChem CID130140926
Molecular FormulaC9H11ClO3S
Molecular Weight234.70 g/mol
Exact Mass234.01
IUPAC Name(4-chloro-3-methylphenyl)methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C9H11ClO3S/c1-7-5-8(3-4-9(7)10)6-13-14(2,11)12/h3-5H,6H2,1-2H3
InChIKeyNCCGARULXMFUHZ-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methylphenyl)ethyl methanesulfonate
CID 134540776
(3-bromo-4-chlorophenyl)methyl methanesulfonate
CID 86671601
(4-methylphenyl)methyl methanesulfonate
CID 22896234
(3-cyano-4-methylphenyl)methyl methanesulfonate
CID 118961989
(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
(2,3,6-trichlorophenyl)methyl methanesulfonate
CID 139714395
1-chloro-4-(chloromethyl)-2-methylbenzene
CID 524342
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
CID 90133397
(4-iodophenyl)methyl methanesulfonate
CID 11109725
N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
CID 103991082
(3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate
CID 87732132
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)methyl methanesulfonate?
The IUPAC name of (4-chloro-3-methylphenyl)methyl methanesulfonate (CID 130140926) is (4-chloro-3-methylphenyl)methyl methanesulfonate.
What is the SMILES notation for (4-chloro-3-methylphenyl)methyl methanesulfonate?
The canonical SMILES for (4-chloro-3-methylphenyl)methyl methanesulfonate is Cc1cc(COS(C)(=O)=O)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)methyl methanesulfonate?
The InChIKey is NCCGARULXMFUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S/c1-7-5-8(3-4-9(7)10)6-13-14(2,11)12/h3-5H,6H2,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl)methyl methanesulfonate?
(4-chloro-3-methylphenyl)methyl methanesulfonate has a molecular weight of 234.70 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)methyl methanesulfonate is sourced from PubChem (CID 130140926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).