(2-bromophenyl) 3,4-dimethoxybenzenesulfonate

C14H13BrO5S — CID 7574268

IUPAC(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2Br)cc1OC
InChIInChI=1S/C14H13BrO5S/c1-18-13-8-7-10(9-14(13)19-2)21(16,17)20-12-6-4-3-5-11(12)15/h3-9H,1-2H3
InChIKeyHPPVPKIFNBGLJW-UHFFFAOYSA-N
MW373.22 g/mol
LogP3.23
Rot. Bonds5

About (2-bromophenyl) 3,4-dimethoxybenzenesulfonate

(2-bromophenyl) 3,4-dimethoxybenzenesulfonate (PubChem CID 7574268) has the molecular formula C14H13BrO5S and a molecular weight of 373.22 g/mol. Its IUPAC name is (2-bromophenyl) 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
PubChem CID7574268
Molecular FormulaC14H13BrO5S
Molecular Weight373.22 g/mol
Exact Mass371.97
IUPAC Name(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2Br)cc1OC
InChIInChI=1S/C14H13BrO5S/c1-18-13-8-7-10(9-14(13)19-2)21(16,17)20-12-6-4-3-5-11(12)15/h3-9H,1-2H3
InChIKeyHPPVPKIFNBGLJW-UHFFFAOYSA-N
XLogP3.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl) 2-methoxy-4,5-dimethylbenzenesulfonate
CID 7574263
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate
CID 7574262
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
CID 26946757
CID 118692692
CID 118692692
1-bromo-2-methoxybenzene;ethane
CID 91096433
(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 40604633
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401
4-ethynylsulfonyl-1,2-dimethoxybenzene
CID 10176908
[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030
(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
CID 30327715

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 3,4-dimethoxybenzenesulfonate?
The IUPAC name of (2-bromophenyl) 3,4-dimethoxybenzenesulfonate (CID 7574268) is (2-bromophenyl) 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for (2-bromophenyl) 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for (2-bromophenyl) 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccccc2Br)cc1OC.
What is the InChIKey of (2-bromophenyl) 3,4-dimethoxybenzenesulfonate?
The InChIKey is HPPVPKIFNBGLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO5S/c1-18-13-8-7-10(9-14(13)19-2)21(16,17)20-12-6-4-3-5-11(12)15/h3-9H,1-2H3.
What are the key properties of (2-bromophenyl) 3,4-dimethoxybenzenesulfonate?
(2-bromophenyl) 3,4-dimethoxybenzenesulfonate has a molecular weight of 373.22 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 7574268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).