(2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate

C14H10BrNO4S — CID 139047942

IUPAC(2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate
SMILESN#Cc1ccccc1OS(=O)(=O)Cc1ccc(Br)c(O)c1
InChIInChI=1S/C14H10BrNO4S/c15-12-6-5-10(7-13(12)17)9-21(18,19)20-14-4-2-1-3-11(14)8-16/h1-7,17H,9H2
InChIKeyDPXPVKQSEKOXAE-UHFFFAOYSA-N
MW368.21 g/mol
LogP2.94
Rot. Bonds4

About (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate

(2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate (PubChem CID 139047942) has the molecular formula C14H10BrNO4S and a molecular weight of 368.21 g/mol. Its IUPAC name is (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate.

Molecular Properties

Compound Name(2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate
PubChem CID139047942
Molecular FormulaC14H10BrNO4S
Molecular Weight368.21 g/mol
Exact Mass366.95
IUPAC Name(2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate
SMILESN#Cc1ccccc1OS(=O)(=O)Cc1ccc(Br)c(O)c1
InChIInChI=1S/C14H10BrNO4S/c15-12-6-5-10(7-13(12)17)9-21(18,19)20-14-4-2-1-3-11(14)8-16/h1-7,17H,9H2
InChIKeyDPXPVKQSEKOXAE-UHFFFAOYSA-N
XLogP2.94
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate
CID 166208579
2-(2-cyanophenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2714604
2-cyano-6-hydroxybenzenesulfonyl chloride
CID 55280805
(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
CID 31066232
methyl (E)-3-[3-[(2-cyano-5-methoxyphenoxy)sulfonylmethyl]phenyl]prop-2-enoate
CID 177441591
2-(2-cyanophenoxy)benzonitrile
CID 13435570
4-amino-3-(2-cyanophenoxy)benzenesulfonamide
CID 82900103
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
2-amino-4-(2-cyanophenoxy)benzenesulfonamide
CID 79467163
2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide
CID 64999832
2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid
CID 123377503
(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate
CID 29296923

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate?
The IUPAC name of (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate (CID 139047942) is (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate.
What is the SMILES notation for (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate?
The canonical SMILES for (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate is N#Cc1ccccc1OS(=O)(=O)Cc1ccc(Br)c(O)c1.
What is the InChIKey of (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate?
The InChIKey is DPXPVKQSEKOXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4S/c15-12-6-5-10(7-13(12)17)9-21(18,19)20-14-4-2-1-3-11(14)8-16/h1-7,17H,9H2.
What are the key properties of (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate?
(2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate has a molecular weight of 368.21 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) (4-bromo-3-hydroxyphenyl)methanesulfonate is sourced from PubChem (CID 139047942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).