(4-methylphenyl) chlorosulfonylformate

C8H7ClO4S — CID 140999355

IUPAC(4-methylphenyl) chlorosulfonylformate
SMILESCc1ccc(OC(=O)S(=O)(=O)Cl)cc1
InChIInChI=1S/C8H7ClO4S/c1-6-2-4-7(5-3-6)13-8(10)14(9,11)12/h2-5H,1H3
InChIKeyHKJULILNYVJSGR-UHFFFAOYSA-N
MW234.66 g/mol
LogP2.06
Rot. Bonds1

About (4-methylphenyl) chlorosulfonylformate

(4-methylphenyl) chlorosulfonylformate (PubChem CID 140999355) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is (4-methylphenyl) chlorosulfonylformate.

Molecular Properties

Compound Name(4-methylphenyl) chlorosulfonylformate
PubChem CID140999355
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name(4-methylphenyl) chlorosulfonylformate
SMILESCc1ccc(OC(=O)S(=O)(=O)Cl)cc1
InChIInChI=1S/C8H7ClO4S/c1-6-2-4-7(5-3-6)13-8(10)14(9,11)12/h2-5H,1H3
InChIKeyHKJULILNYVJSGR-UHFFFAOYSA-N
XLogP2.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
(4-methylphenyl) acetate;zinc
CID 159589232
ethane;(4-methylphenyl) carbonochloridate;uranium
CID 176941938
(4-methylphenoxy)-oxomethanesulfinic acid
CID 91803827
(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817
hydroxy (4-methylphenyl) carbonate
CID 142152558
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenoxy)methanethioic S-acid;hydrochloride
CID 88842669
bis(4-methylphenyl) butanedioate
CID 14740597
(4-methylphenyl) methylsulfanylformate
CID 14404355
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) chlorosulfonylformate?
The IUPAC name of (4-methylphenyl) chlorosulfonylformate (CID 140999355) is (4-methylphenyl) chlorosulfonylformate.
What is the SMILES notation for (4-methylphenyl) chlorosulfonylformate?
The canonical SMILES for (4-methylphenyl) chlorosulfonylformate is Cc1ccc(OC(=O)S(=O)(=O)Cl)cc1.
What is the InChIKey of (4-methylphenyl) chlorosulfonylformate?
The InChIKey is HKJULILNYVJSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c1-6-2-4-7(5-3-6)13-8(10)14(9,11)12/h2-5H,1H3.
What are the key properties of (4-methylphenyl) chlorosulfonylformate?
(4-methylphenyl) chlorosulfonylformate has a molecular weight of 234.66 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) chlorosulfonylformate is sourced from PubChem (CID 140999355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).