(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate

C13H9Cl3O4S — CID 2192067

IUPAC(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)ccc1Cl
InChIInChI=1S/C13H9Cl3O4S/c1-19-12-7-9(3-5-10(12)15)21(17,18)20-13-6-8(14)2-4-11(13)16/h2-7H,1H3
InChIKeyRFTCULSJHRUBCM-UHFFFAOYSA-N
MW367.64 g/mol
LogP4.42
Rot. Bonds4

About (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate

(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate (PubChem CID 2192067) has the molecular formula C13H9Cl3O4S and a molecular weight of 367.64 g/mol. Its IUPAC name is (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate
PubChem CID2192067
Molecular FormulaC13H9Cl3O4S
Molecular Weight367.64 g/mol
Exact Mass365.93
IUPAC Name(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)ccc1Cl
InChIInChI=1S/C13H9Cl3O4S/c1-19-12-7-9(3-5-10(12)15)21(17,18)20-13-6-8(14)2-4-11(13)16/h2-7H,1H3
InChIKeyRFTCULSJHRUBCM-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.64
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichlorophenyl) benzenesulfonate
CID 2193430
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
CID 26946757
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401
(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate
CID 32938200
4-chloro-2-methoxybenzenesulfonyl chloride
CID 15725376
4-chloro-N-(3,5-dimethylphenyl)-3-methoxybenzenesulfonamide
CID 15944074
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
4-chloro-N-[6-[(4-chloro-3-methoxyphenyl)sulfonylamino]-2-pyridinyl]-3-methoxybenzenesulfonamide
CID 71671387
methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
CID 7574268
(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
CID 54523118

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate?
The IUPAC name of (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate (CID 2192067) is (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate.
What is the SMILES notation for (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate?
The canonical SMILES for (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate is COc1cc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate?
The InChIKey is RFTCULSJHRUBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3O4S/c1-19-12-7-9(3-5-10(12)15)21(17,18)20-13-6-8(14)2-4-11(13)16/h2-7H,1H3.
What are the key properties of (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate?
(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate has a molecular weight of 367.64 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate is sourced from PubChem (CID 2192067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).