[4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid

C15H14N4O5S — CID 174155352

IUPAC[4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid
SMILESCOc1ccc2nnn(-c3ccc(CS(=O)(=O)NC(=O)O)cc3)c2c1
InChIInChI=1S/C15H14N4O5S/c1-24-12-6-7-13-14(8-12)19(18-16-13)11-4-2-10(3-5-11)9-25(22,23)17-15(20)21/h2-8,17H,9H2,1H3,(H,20,21)
InChIKeyKHQKBNZDOMLZMA-UHFFFAOYSA-N
MW362.37 g/mol
LogP1.53
Rot. Bonds5

About [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid

[4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid (PubChem CID 174155352) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid.

Molecular Properties

Compound Name[4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid
PubChem CID174155352
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC Name[4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid
SMILESCOc1ccc2nnn(-c3ccc(CS(=O)(=O)NC(=O)O)cc3)c2c1
InChIInChI=1S/C15H14N4O5S/c1-24-12-6-7-13-14(8-12)19(18-16-13)11-4-2-10(3-5-11)9-25(22,23)17-15(20)21/h2-8,17H,9H2,1H3,(H,20,21)
InChIKeyKHQKBNZDOMLZMA-UHFFFAOYSA-N
XLogP1.53
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid?
The IUPAC name of [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid (CID 174155352) is [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid.
What is the SMILES notation for [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid?
The canonical SMILES for [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid is COc1ccc2nnn(-c3ccc(CS(=O)(=O)NC(=O)O)cc3)c2c1.
What is the InChIKey of [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid?
The InChIKey is KHQKBNZDOMLZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-24-12-6-7-13-14(8-12)19(18-16-13)11-4-2-10(3-5-11)9-25(22,23)17-15(20)21/h2-8,17H,9H2,1H3,(H,20,21).
What are the key properties of [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid?
[4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid has a molecular weight of 362.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methoxybenzotriazol-1-yl)phenyl]methylsulfonylcarbamic acid is sourced from PubChem (CID 174155352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).