[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid

C14H17ClFNO6S — CID 118540402

IUPAC[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Cl)c(S(=O)(=O)C2(CCF)CCOCC2)c1O
InChIInChI=1S/C14H17ClFNO6S/c15-9-1-2-10(17-13(19)20)11(18)12(9)24(21,22)14(3-6-16)4-7-23-8-5-14/h1-2,17-18H,3-8H2,(H,19,20)
InChIKeyHNEFPAXODNRCRL-UHFFFAOYSA-N
MW381.81 g/mol
LogP2.82
Rot. Bonds5

About [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid

[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid (PubChem CID 118540402) has the molecular formula C14H17ClFNO6S and a molecular weight of 381.81 g/mol. Its IUPAC name is [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid
PubChem CID118540402
Molecular FormulaC14H17ClFNO6S
Molecular Weight381.81 g/mol
Exact Mass381.04
IUPAC Name[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Cl)c(S(=O)(=O)C2(CCF)CCOCC2)c1O
InChIInChI=1S/C14H17ClFNO6S/c15-9-1-2-10(17-13(19)20)11(18)12(9)24(21,22)14(3-6-16)4-7-23-8-5-14/h1-2,17-18H,3-8H2,(H,19,20)
InChIKeyHNEFPAXODNRCRL-UHFFFAOYSA-N
XLogP2.82
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid?
The IUPAC name of [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid (CID 118540402) is [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid.
What is the SMILES notation for [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid?
The canonical SMILES for [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid is O=C(O)Nc1ccc(Cl)c(S(=O)(=O)C2(CCF)CCOCC2)c1O.
What is the InChIKey of [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid?
The InChIKey is HNEFPAXODNRCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO6S/c15-9-1-2-10(17-13(19)20)11(18)12(9)24(21,22)14(3-6-16)4-7-23-8-5-14/h1-2,17-18H,3-8H2,(H,19,20).
What are the key properties of [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid?
[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid has a molecular weight of 381.81 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]carbamic acid is sourced from PubChem (CID 118540402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).