3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride

C36H32Cl3NO11S3 — CID 157358434

IUPAC3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride
SMILESC.COc1ccc(C(=O)c2cccc(S(=O)(=O)Cl)c2)cc1.COc1ccc(C(=O)c2cccc(S(N)(=O)=O)c2)cc1.O=C(Cl)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H11ClO4S.C14H13NO4S.C7H4Cl2O3S.CH4/c2*1-19-12-7-5-10(6-8-12)14(16)11-3-2-4-13(9-11)20(15,17)18;8-7(10)5-2-1-3-6(4-5)13(9,11)12;/h2-9H,1H3;2-9H,1H3,(H2,15,17,18);1-4H;1H4
InChIKeyBIIXLVJIIRMKKJ-UHFFFAOYSA-N
MW857.21 g/mol
LogP7.06
Rot. Bonds10

About 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride

3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride (PubChem CID 157358434) has the molecular formula C36H32Cl3NO11S3 and a molecular weight of 857.21 g/mol. Its IUPAC name is 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride
PubChem CID157358434
Molecular FormulaC36H32Cl3NO11S3
Molecular Weight857.21 g/mol
Exact Mass855.02
IUPAC Name3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride
SMILESC.COc1ccc(C(=O)c2cccc(S(=O)(=O)Cl)c2)cc1.COc1ccc(C(=O)c2cccc(S(N)(=O)=O)c2)cc1.O=C(Cl)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H11ClO4S.C14H13NO4S.C7H4Cl2O3S.CH4/c2*1-19-12-7-5-10(6-8-12)14(16)11-3-2-4-13(9-11)20(15,17)18;8-7(10)5-2-1-3-6(4-5)13(9,11)12;/h2-9H,1H3;2-9H,1H3,(H2,15,17,18);1-4H;1H4
InChIKeyBIIXLVJIIRMKKJ-UHFFFAOYSA-N
XLogP7.06
TPSA198.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.21
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(4-methoxybenzoyl)benzenesulfonyl chloride
CID 58107445
3-methoxybenzenesulfonamide
CID 14763060
3-(4-methoxyphenyl)benzenesulfonyl chloride
CID 4988737
3-methoxybenzenesulfonamide;hydrochloride
CID 141115301
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
(4-methoxyphenyl)-[3-[4-(4-methylphenoxy)benzoyl]phenyl]methanone
CID 58399730
[4-[4-[3-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[3-[4-(4-methylphenoxy)benzoyl]phenyl]methanone;(4-methoxyphenyl)-[4-[4-(4-methylphenoxy)benzoyl]phenyl]methanone
CID 160674185
N,N-dimethoxy-3-sulfamoylbenzamide
CID 54347456
(5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone
CID 115793456
(4-ethoxyphenyl)-(3-methylsulfonylphenyl)methanone
CID 43338379
(3,4-dichlorophenyl)-(4-methoxyphenyl)methanone
CID 2758123
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride?
The IUPAC name of 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride (CID 157358434) is 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride is C.COc1ccc(C(=O)c2cccc(S(=O)(=O)Cl)c2)cc1.COc1ccc(C(=O)c2cccc(S(N)(=O)=O)c2)cc1.O=C(Cl)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride?
The InChIKey is BIIXLVJIIRMKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S.C14H13NO4S.C7H4Cl2O3S.CH4/c2*1-19-12-7-5-10(6-8-12)14(16)11-3-2-4-13(9-11)20(15,17)18;8-7(10)5-2-1-3-6(4-5)13(9,11)12;/h2-9H,1H3;2-9H,1H3,(H2,15,17,18);1-4H;1H4.
What are the key properties of 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride?
3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride has a molecular weight of 857.21 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonylbenzoyl chloride;methane;3-(4-methoxybenzoyl)benzenesulfonamide;3-(4-methoxybenzoyl)benzenesulfonyl chloride is sourced from PubChem (CID 157358434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).