2-(4-methylphenyl)sulfonylethyl carbonochloridate

C10H11ClO4S — CID 14310587

IUPAC2-(4-methylphenyl)sulfonylethyl carbonochloridate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)Cl)cc1
InChIInChI=1S/C10H11ClO4S/c1-8-2-4-9(5-3-8)16(13,14)7-6-15-10(11)12/h2-5H,6-7H2,1H3
InChIKeyDMPFHYQFUUXWHE-UHFFFAOYSA-N
MW262.71 g/mol
LogP2.14
Rot. Bonds4

About 2-(4-methylphenyl)sulfonylethyl carbonochloridate

2-(4-methylphenyl)sulfonylethyl carbonochloridate (PubChem CID 14310587) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl carbonochloridate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl carbonochloridate
PubChem CID14310587
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name2-(4-methylphenyl)sulfonylethyl carbonochloridate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)Cl)cc1
InChIInChI=1S/C10H11ClO4S/c1-8-2-4-9(5-3-8)16(13,14)7-6-15-10(11)12/h2-5H,6-7H2,1H3
InChIKeyDMPFHYQFUUXWHE-UHFFFAOYSA-N
XLogP2.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate
CID 58150321
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
CID 58392608
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
CID 83967479
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate
CID 86592570

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl carbonochloridate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl carbonochloridate (CID 14310587) is 2-(4-methylphenyl)sulfonylethyl carbonochloridate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl carbonochloridate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl carbonochloridate is Cc1ccc(S(=O)(=O)CCOC(=O)Cl)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl carbonochloridate?
The InChIKey is DMPFHYQFUUXWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-8-2-4-9(5-3-8)16(13,14)7-6-15-10(11)12/h2-5H,6-7H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl carbonochloridate?
2-(4-methylphenyl)sulfonylethyl carbonochloridate has a molecular weight of 262.71 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl carbonochloridate is sourced from PubChem (CID 14310587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).