(2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate

C14H11NO5S — CID 141170580

IUPAC(2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate
SMILESO=c1[nH]c2c(OS(=O)(=O)Cc3ccccc3)cccc2o1
InChIInChI=1S/C14H11NO5S/c16-14-15-13-11(19-14)7-4-8-12(13)20-21(17,18)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
InChIKeyTWMGWIZIEGDFSB-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.03
Rot. Bonds4

About (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate

(2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate (PubChem CID 141170580) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate
PubChem CID141170580
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name(2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate
SMILESO=c1[nH]c2c(OS(=O)(=O)Cc3ccccc3)cccc2o1
InChIInChI=1S/C14H11NO5S/c16-14-15-13-11(19-14)7-4-8-12(13)20-21(17,18)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
InChIKeyTWMGWIZIEGDFSB-UHFFFAOYSA-N
XLogP2.03
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.03
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-oxochromen-4-yl) phenylmethanesulfonate
CID 138404222
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
(2-oxo-3H-1,3-benzoxazol-4-yl) 3-chlorobenzenesulfonate
CID 71579686
[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
CID 87179322
(2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate
CID 71579598
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
4-(5-chloropyrimidin-2-yl)oxy-3H-1,3-benzoxazol-2-one
CID 163275935
4-sulfanyl-3H-1,3-benzoxazol-2-one
CID 89427978
[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123361953
4-(2-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117277918
(2-oxo-3H-1,3-benzoxazol-4-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 71580977
(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
CID 57038097

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate (CID 141170580) is (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate is O=c1[nH]c2c(OS(=O)(=O)Cc3ccccc3)cccc2o1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate?
The InChIKey is TWMGWIZIEGDFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c16-14-15-13-11(19-14)7-4-8-12(13)20-21(17,18)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate?
(2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate has a molecular weight of 305.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate is sourced from PubChem (CID 141170580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).