[4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate

C13H13NO5S2 — CID 57136323

IUPAC[4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(COC(=O)Nc2cccs2)cc1
InChIInChI=1S/C13H13NO5S2/c1-21(16,17)19-11-6-4-10(5-7-11)9-18-13(15)14-12-3-2-8-20-12/h2-8H,9H2,1H3,(H,14,15)
InChIKeyRMKJCVUDRHRLPF-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.84
Rot. Bonds5

About [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate

[4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate (PubChem CID 57136323) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate
PubChem CID57136323
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name[4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(COC(=O)Nc2cccs2)cc1
InChIInChI=1S/C13H13NO5S2/c1-21(16,17)19-11-6-4-10(5-7-11)9-18-13(15)14-12-3-2-8-20-12/h2-8H,9H2,1H3,(H,14,15)
InChIKeyRMKJCVUDRHRLPF-UHFFFAOYSA-N
XLogP2.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
(4-hydroxyphenyl) methanesulfonate
CID 572998
benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297128
[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate
CID 22943532
trifluoromethyl N-thiophen-2-ylcarbamate
CID 13164378
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid
CID 22757837

Frequently Asked Questions

What is the IUPAC name of [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate (CID 57136323) is [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(COC(=O)Nc2cccs2)cc1.
What is the InChIKey of [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate?
The InChIKey is RMKJCVUDRHRLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-21(16,17)19-11-6-4-10(5-7-11)9-18-13(15)14-12-3-2-8-20-12/h2-8H,9H2,1H3,(H,14,15).
What are the key properties of [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate?
[4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate has a molecular weight of 327.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate is sourced from PubChem (CID 57136323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).